3-(bromomethyl)benzoyl chloride;3-(bromomethyl)-N-[2-(6-methyl-1-phenylindole-2-carbonyl)-4-piperidin-1-ylphenyl]benzamide;methane;3-[[3-(2-methoxyethylcarbamoyl)phenyl]sulfanylmethyl]-N-[2-(6-methyl-1-phenylindole-2-carbonyl)-4-piperidin-1-ylphenyl]benzamide;3-[[3-[[2-(6-methyl-1-phenylindole-2-carbonyl)-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]benzoic acid;tris(sulfur dioxide)

C133H131Br2ClN10O17S5 — CID 158254209

IUPAC3-(bromomethyl)benzoyl chloride;3-(bromomethyl)-N-[2-(6-methyl-1-phenylindole-2-carbonyl)-4-piperidin-1-ylphenyl]benzamide;methane;3-[[3-(2-methoxyethylcarbamoyl)phenyl]sulfanylmethyl]-N-[2-(6-methyl-1-phenylindole-2-carbonyl)-4-piperidin-1-ylphenyl]benzamide;3-[[3-[[2-(6-methyl-1-phenylindole-2-carbonyl)-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]benzoic acid;tris(sulfur dioxide)
SMILESC.C.C.COCCNC(=O)c1cccc(SCc2cccc(C(=O)Nc3ccc(N4CCCCC4)cc3C(=O)c3cc4ccc(C)cc4n3-c3ccccc3)c2)c1.Cc1ccc2cc(C(=O)c3cc(N4CCCCC4)ccc3NC(=O)c3cccc(CBr)c3)n(-c3ccccc3)c2c1.Cc1ccc2cc(C(=O)c3cc(N4CCCCC4)ccc3NC(=O)c3cccc(CSc4cccc(C(=O)O)c4)c3)n(-c3ccccc3)c2c1.O=C(Cl)c1cccc(CBr)c1.O=S=O.O=S=O.O=S=O
InChIInChI=1S/C45H44N4O4S.C42H37N3O4S.C35H32BrN3O2.C8H6BrClO.3CH4.3O2S/c1-31-17-18-33-28-42(49(41(33)25-31)36-14-5-3-6-15-36)43(50)39-29-37(48-22-7-4-8-23-48)19-20-40(39)47-45(52)34-12-9-11-32(26-34)30-54-38-16-10-13-35(27-38)44(51)46-21-24-53-2;1-28-16-17-30-25-39(45(38(30)22-28)33-13-4-2-5-14-33)40(46)36-26-34(44-20-6-3-7-21-44)18-19-37(36)43-41(47)31-11-8-10-29(23-31)27-50-35-15-9-12-32(24-35)42(48)49;1-24-13-14-26-21-33(39(32(26)19-24)28-11-4-2-5-12-28)34(40)30-22-29(38-17-6-3-7-18-38)15-16-31(30)37-35(41)27-10-8-9-25(20-27)23-36;9-5-6-2-1-3-7(4-6)8(10)11;;;;3*1-3-2/h3,5-6,9-20,25-29H,4,7-8,21-24,30H2,1-2H3,(H,46,51)(H,47,52);2,4-5,8-19,22-26H,3,6-7,20-21,27H2,1H3,(H,43,47)(H,48,49);2,4-5,8-16,19-22H,3,6-7,17-18,23H2,1H3,(H,37,41);1-4H,5H2;3*1H4;;;
InChIKeyGHBRCBSSPNDWRD-UHFFFAOYSA-N
MW2497.16 g/mol
LogP29.65
Rot. Bonds32

About 3-(bromomethyl)benzoyl chloride;3-(bromomethyl)-N-[2-(6-methyl-1-phenylindole-2-carbonyl)-4-piperidin-1-ylphenyl]benzamide;methane;3-[[3-(2-methoxyethylcarbamoyl)phenyl]sulfanylmethyl]-N-[2-(6-methyl-1-phenylindole-2-carbonyl)-4-piperidin-1-ylphenyl]benzamide;3-[[3-[[2-(6-methyl-1-phenylindole-2-carbonyl)-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]benzoic acid;tris(sulfur dioxide)

3-(bromomethyl)benzoyl chloride;3-(bromomethyl)-N-[2-(6-methyl-1-phenylindole-2-carbonyl)-4-piperidin-1-ylphenyl]benzamide;methane;3-[[3-(2-methoxyethylcarbamoyl)phenyl]sulfanylmethyl]-N-[2-(6-methyl-1-phenylindole-2-carbonyl)-4-piperidin-1-ylphenyl]benzamide;3-[[3-[[2-(6-methyl-1-phenylindole-2-carbonyl)-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]benzoic acid;tris(sulfur dioxide) (PubChem CID 158254209) has the molecular formula C133H131Br2ClN10O17S5 and a molecular weight of 2497.16 g/mol. Its IUPAC name is 3-(bromomethyl)benzoyl chloride;3-(bromomethyl)-N-[2-(6-methyl-1-phenylindole-2-carbonyl)-4-piperidin-1-ylphenyl]benzamide;methane;3-[[3-(2-methoxyethylcarbamoyl)phenyl]sulfanylmethyl]-N-[2-(6-methyl-1-phenylindole-2-carbonyl)-4-piperidin-1-ylphenyl]benzamide;3-[[3-[[2-(6-methyl-1-phenylindole-2-carbonyl)-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]benzoic acid;tris(sulfur dioxide).

Molecular Properties

Compound Name3-(bromomethyl)benzoyl chloride;3-(bromomethyl)-N-[2-(6-methyl-1-phenylindole-2-carbonyl)-4-piperidin-1-ylphenyl]benzamide;methane;3-[[3-(2-methoxyethylcarbamoyl)phenyl]sulfanylmethyl]-N-[2-(6-methyl-1-phenylindole-2-carbonyl)-4-piperidin-1-ylphenyl]benzamide;3-[[3-[[2-(6-methyl-1-phenylindole-2-carbonyl)-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]benzoic acid;tris(sulfur dioxide)
PubChem CID158254209
Molecular FormulaC133H131Br2ClN10O17S5
Molecular Weight2497.16 g/mol
Exact Mass2492.64
IUPAC Name3-(bromomethyl)benzoyl chloride;3-(bromomethyl)-N-[2-(6-methyl-1-phenylindole-2-carbonyl)-4-piperidin-1-ylphenyl]benzamide;methane;3-[[3-(2-methoxyethylcarbamoyl)phenyl]sulfanylmethyl]-N-[2-(6-methyl-1-phenylindole-2-carbonyl)-4-piperidin-1-ylphenyl]benzamide;3-[[3-[[2-(6-methyl-1-phenylindole-2-carbonyl)-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]benzoic acid;tris(sulfur dioxide)
SMILESC.C.C.COCCNC(=O)c1cccc(SCc2cccc(C(=O)Nc3ccc(N4CCCCC4)cc3C(=O)c3cc4ccc(C)cc4n3-c3ccccc3)c2)c1.Cc1ccc2cc(C(=O)c3cc(N4CCCCC4)ccc3NC(=O)c3cccc(CBr)c3)n(-c3ccccc3)c2c1.Cc1ccc2cc(C(=O)c3cc(N4CCCCC4)ccc3NC(=O)c3cccc(CSc4cccc(C(=O)O)c4)c3)n(-c3ccccc3)c2c1.O=C(Cl)c1cccc(CBr)c1.O=S=O.O=S=O.O=S=O
InChIInChI=1S/C45H44N4O4S.C42H37N3O4S.C35H32BrN3O2.C8H6BrClO.3CH4.3O2S/c1-31-17-18-33-28-42(49(41(33)25-31)36-14-5-3-6-15-36)43(50)39-29-37(48-22-7-4-8-23-48)19-20-40(39)47-45(52)34-12-9-11-32(26-34)30-54-38-16-10-13-35(27-38)44(51)46-21-24-53-2;1-28-16-17-30-25-39(45(38(30)22-28)33-13-4-2-5-14-33)40(46)36-26-34(44-20-6-3-7-21-44)18-19-37(36)43-41(47)31-11-8-10-29(23-31)27-50-35-15-9-12-32(24-35)42(48)49;1-24-13-14-26-21-33(39(32(26)19-24)28-11-4-2-5-12-28)34(40)30-22-29(38-17-6-3-7-18-38)15-16-31(30)37-35(41)27-10-8-9-25(20-27)23-36;9-5-6-2-1-3-7(4-6)8(10)11;;;;3*1-3-2/h3,5-6,9-20,25-29H,4,7-8,21-24,30H2,1-2H3,(H,46,51)(H,47,52);2,4-5,8-19,22-26H,3,6-7,20-21,27H2,1H3,(H,43,47)(H,48,49);2,4-5,8-16,19-22H,3,6-7,17-18,23H2,1H3,(H,37,41);1-4H,5H2;3*1H4;;;
InChIKeyGHBRCBSSPNDWRD-UHFFFAOYSA-N
XLogP29.65
TPSA358.14 Ų
H-Bond Donors5
H-Bond Acceptors24
Rotatable Bonds32
Heavy Atoms168
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002497.16
LogP ≤ 529.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 3-(bromomethyl)benzoyl chloride;3-(bromomethyl)-N-[2-(6-methyl-1-phenylindole-2-carbonyl)-4-piperidin-1-ylphenyl]benzamide;methane;3-[[3-(2-methoxyethylcarbamoyl)phenyl]sulfanylmethyl]-N-[2-(6-methyl-1-phenylindole-2-carbonyl)-4-piperidin-1-ylphenyl]benzamide;3-[[3-[[2-(6-methyl-1-phenylindole-2-carbonyl)-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]benzoic acid;tris(sulfur dioxide) with MolForge

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Related Compounds

1-(2-amino-5-piperidin-1-ylphenyl)-2-(2-phenylpyrimidin-5-yl)ethanone;3-(bromomethyl)-N-[2-[2-(2-phenylpyrimidin-5-yl)acetyl]-4-piperidin-1-ylphenyl]benzamide;3-[[3-[[2-[(2-phenylpyrimidin-5-yl)carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]benzoic acid
CID 160592634
3-[[3-[[2-[4-[benzyl(trifluoromethyl)carbamoyl]-2-pyridinyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]benzoic acid
CID 123908002
4-[[3-[[4-piperidin-1-yl-2-[[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]carbamoyl]phenyl]carbamoyl]phenyl]methylsulfanyl]benzoic acid
CID 56644344
2-[[3-(chloromethyl)benzoyl]amino]-5-piperidin-1-ylbenzamide
CID 123997933
3-N-[2-[[5-(3,4-dimethylphenyl)pyrimidin-2-yl]carbamoyl]-4-piperidin-1-ylphenyl]-1-N-[2-(2-hydroxyethoxy)ethyl]benzene-1,3-dicarboxamide
CID 56599398
4-[2-[4-[[2-[[3-(ethylaminosulfanyl)benzoyl]amino]-5-piperidin-1-ylbenzoyl]amino]phenyl]ethyl]benzoic acid
CID 129268771
3-[[3-[[2-[[5-(3,4-dimethylphenyl)pyrimidin-2-yl]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid
CID 56602396
N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43922522
2-[[3-[[2-(diethylamino)ethyl-methylamino]methyl]benzoyl]amino]-N-[(E)-(3,4-dimethylphenyl)methylideneamino]-5-piperidin-1-ylbenzamide;methane
CID 172988285
2-[[3-[(4-hydroxypiperidin-1-yl)methyl]benzoyl]amino]-N-[(4-methylphenyl)methylideneamino]-5-piperidin-1-ylbenzamide
CID 66638120
4-[2-[4-[[2-[[3-(ethylaminosulfanyl)benzoyl]amino]-5-piperidin-1-ylbenzoyl]amino]phenyl]ethyl]benzoic acid;4-hydroxycyclohexane-1-carboxylic acid
CID 145051531
3-[(2-oxopyrrolidin-1-yl)methyl]-N-(2-phenylsulfanylethyl)benzamide
CID 9483183

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)benzoyl chloride;3-(bromomethyl)-N-[2-(6-methyl-1-phenylindole-2-carbonyl)-4-piperidin-1-ylphenyl]benzamide;methane;3-[[3-(2-methoxyethylcarbamoyl)phenyl]sulfanylmethyl]-N-[2-(6-methyl-1-phenylindole-2-carbonyl)-4-piperidin-1-ylphenyl]benzamide;3-[[3-[[2-(6-methyl-1-phenylindole-2-carbonyl)-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]benzoic acid;tris(sulfur dioxide)?
The IUPAC name of 3-(bromomethyl)benzoyl chloride;3-(bromomethyl)-N-[2-(6-methyl-1-phenylindole-2-carbonyl)-4-piperidin-1-ylphenyl]benzamide;methane;3-[[3-(2-methoxyethylcarbamoyl)phenyl]sulfanylmethyl]-N-[2-(6-methyl-1-phenylindole-2-carbonyl)-4-piperidin-1-ylphenyl]benzamide;3-[[3-[[2-(6-methyl-1-phenylindole-2-carbonyl)-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]benzoic acid;tris(sulfur dioxide) (CID 158254209) is 3-(bromomethyl)benzoyl chloride;3-(bromomethyl)-N-[2-(6-methyl-1-phenylindole-2-carbonyl)-4-piperidin-1-ylphenyl]benzamide;methane;3-[[3-(2-methoxyethylcarbamoyl)phenyl]sulfanylmethyl]-N-[2-(6-methyl-1-phenylindole-2-carbonyl)-4-piperidin-1-ylphenyl]benzamide;3-[[3-[[2-(6-methyl-1-phenylindole-2-carbonyl)-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]benzoic acid;tris(sulfur dioxide).
What is the SMILES notation for 3-(bromomethyl)benzoyl chloride;3-(bromomethyl)-N-[2-(6-methyl-1-phenylindole-2-carbonyl)-4-piperidin-1-ylphenyl]benzamide;methane;3-[[3-(2-methoxyethylcarbamoyl)phenyl]sulfanylmethyl]-N-[2-(6-methyl-1-phenylindole-2-carbonyl)-4-piperidin-1-ylphenyl]benzamide;3-[[3-[[2-(6-methyl-1-phenylindole-2-carbonyl)-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]benzoic acid;tris(sulfur dioxide)?
The canonical SMILES for 3-(bromomethyl)benzoyl chloride;3-(bromomethyl)-N-[2-(6-methyl-1-phenylindole-2-carbonyl)-4-piperidin-1-ylphenyl]benzamide;methane;3-[[3-(2-methoxyethylcarbamoyl)phenyl]sulfanylmethyl]-N-[2-(6-methyl-1-phenylindole-2-carbonyl)-4-piperidin-1-ylphenyl]benzamide;3-[[3-[[2-(6-methyl-1-phenylindole-2-carbonyl)-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]benzoic acid;tris(sulfur dioxide) is C.C.C.COCCNC(=O)c1cccc(SCc2cccc(C(=O)Nc3ccc(N4CCCCC4)cc3C(=O)c3cc4ccc(C)cc4n3-c3ccccc3)c2)c1.Cc1ccc2cc(C(=O)c3cc(N4CCCCC4)ccc3NC(=O)c3cccc(CBr)c3)n(-c3ccccc3)c2c1.Cc1ccc2cc(C(=O)c3cc(N4CCCCC4)ccc3NC(=O)c3cccc(CSc4cccc(C(=O)O)c4)c3)n(-c3ccccc3)c2c1.O=C(Cl)c1cccc(CBr)c1.O=S=O.O=S=O.O=S=O.
What is the InChIKey of 3-(bromomethyl)benzoyl chloride;3-(bromomethyl)-N-[2-(6-methyl-1-phenylindole-2-carbonyl)-4-piperidin-1-ylphenyl]benzamide;methane;3-[[3-(2-methoxyethylcarbamoyl)phenyl]sulfanylmethyl]-N-[2-(6-methyl-1-phenylindole-2-carbonyl)-4-piperidin-1-ylphenyl]benzamide;3-[[3-[[2-(6-methyl-1-phenylindole-2-carbonyl)-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]benzoic acid;tris(sulfur dioxide)?
The InChIKey is GHBRCBSSPNDWRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H44N4O4S.C42H37N3O4S.C35H32BrN3O2.C8H6BrClO.3CH4.3O2S/c1-31-17-18-33-28-42(49(41(33)25-31)36-14-5-3-6-15-36)43(50)39-29-37(48-22-7-4-8-23-48)19-20-40(39)47-45(52)34-12-9-11-32(26-34)30-54-38-16-10-13-35(27-38)44(51)46-21-24-53-2;1-28-16-17-30-25-39(45(38(30)22-28)33-13-4-2-5-14-33)40(46)36-26-34(44-20-6-3-7-21-44)18-19-37(36)43-41(47)31-11-8-10-29(23-31)27-50-35-15-9-12-32(24-35)42(48)49;1-24-13-14-26-21-33(39(32(26)19-24)28-11-4-2-5-12-28)34(40)30-22-29(38-17-6-3-7-18-38)15-16-31(30)37-35(41)27-10-8-9-25(20-27)23-36;9-5-6-2-1-3-7(4-6)8(10)11;;;;3*1-3-2/h3,5-6,9-20,25-29H,4,7-8,21-24,30H2,1-2H3,(H,46,51)(H,47,52);2,4-5,8-19,22-26H,3,6-7,20-21,27H2,1H3,(H,43,47)(H,48,49);2,4-5,8-16,19-22H,3,6-7,17-18,23H2,1H3,(H,37,41);1-4H,5H2;3*1H4;;;.
What are the key properties of 3-(bromomethyl)benzoyl chloride;3-(bromomethyl)-N-[2-(6-methyl-1-phenylindole-2-carbonyl)-4-piperidin-1-ylphenyl]benzamide;methane;3-[[3-(2-methoxyethylcarbamoyl)phenyl]sulfanylmethyl]-N-[2-(6-methyl-1-phenylindole-2-carbonyl)-4-piperidin-1-ylphenyl]benzamide;3-[[3-[[2-(6-methyl-1-phenylindole-2-carbonyl)-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]benzoic acid;tris(sulfur dioxide)?
3-(bromomethyl)benzoyl chloride;3-(bromomethyl)-N-[2-(6-methyl-1-phenylindole-2-carbonyl)-4-piperidin-1-ylphenyl]benzamide;methane;3-[[3-(2-methoxyethylcarbamoyl)phenyl]sulfanylmethyl]-N-[2-(6-methyl-1-phenylindole-2-carbonyl)-4-piperidin-1-ylphenyl]benzamide;3-[[3-[[2-(6-methyl-1-phenylindole-2-carbonyl)-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]benzoic acid;tris(sulfur dioxide) has a molecular weight of 2497.16 g/mol, XLogP of 29.65, 32 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)benzoyl chloride;3-(bromomethyl)-N-[2-(6-methyl-1-phenylindole-2-carbonyl)-4-piperidin-1-ylphenyl]benzamide;methane;3-[[3-(2-methoxyethylcarbamoyl)phenyl]sulfanylmethyl]-N-[2-(6-methyl-1-phenylindole-2-carbonyl)-4-piperidin-1-ylphenyl]benzamide;3-[[3-[[2-(6-methyl-1-phenylindole-2-carbonyl)-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]benzoic acid;tris(sulfur dioxide) is sourced from PubChem (CID 158254209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).