[3-[[2-[4-[(3-bromothiophene-2-carbonyl)amino]piperidin-1-yl]phenyl]-(2-phenylethyl)sulfamoyl]-5-methylbenzoyl] furan-2-carboxylate

C37H34BrN3O7S2 — CID 175795347

IUPAC[3-[[2-[4-[(3-bromothiophene-2-carbonyl)amino]piperidin-1-yl]phenyl]-(2-phenylethyl)sulfamoyl]-5-methylbenzoyl] furan-2-carboxylate
SMILESCc1cc(C(=O)OC(=O)c2ccco2)cc(S(=O)(=O)N(CCc2ccccc2)c2ccccc2N2CCC(NC(=O)c3sccc3Br)CC2)c1
InChIInChI=1S/C37H34BrN3O7S2/c1-25-22-27(36(43)48-37(44)33-12-7-20-47-33)24-29(23-25)50(45,46)41(19-13-26-8-3-2-4-9-26)32-11-6-5-10-31(32)40-17-14-28(15-18-40)39-35(42)34-30(38)16-21-49-34/h2-12,16,20-24,28H,13-15,17-19H2,1H3,(H,39,42)
InChIKeyVAHHSGCZZHEHFX-UHFFFAOYSA-N
MW776.73 g/mol
LogP7.25
Rot. Bonds11

About [3-[[2-[4-[(3-bromothiophene-2-carbonyl)amino]piperidin-1-yl]phenyl]-(2-phenylethyl)sulfamoyl]-5-methylbenzoyl] furan-2-carboxylate

[3-[[2-[4-[(3-bromothiophene-2-carbonyl)amino]piperidin-1-yl]phenyl]-(2-phenylethyl)sulfamoyl]-5-methylbenzoyl] furan-2-carboxylate (PubChem CID 175795347) has the molecular formula C37H34BrN3O7S2 and a molecular weight of 776.73 g/mol. Its IUPAC name is [3-[[2-[4-[(3-bromothiophene-2-carbonyl)amino]piperidin-1-yl]phenyl]-(2-phenylethyl)sulfamoyl]-5-methylbenzoyl] furan-2-carboxylate.

Molecular Properties

Compound Name[3-[[2-[4-[(3-bromothiophene-2-carbonyl)amino]piperidin-1-yl]phenyl]-(2-phenylethyl)sulfamoyl]-5-methylbenzoyl] furan-2-carboxylate
PubChem CID175795347
Molecular FormulaC37H34BrN3O7S2
Molecular Weight776.73 g/mol
Exact Mass775.10
IUPAC Name[3-[[2-[4-[(3-bromothiophene-2-carbonyl)amino]piperidin-1-yl]phenyl]-(2-phenylethyl)sulfamoyl]-5-methylbenzoyl] furan-2-carboxylate
SMILESCc1cc(C(=O)OC(=O)c2ccco2)cc(S(=O)(=O)N(CCc2ccccc2)c2ccccc2N2CCC(NC(=O)c3sccc3Br)CC2)c1
InChIInChI=1S/C37H34BrN3O7S2/c1-25-22-27(36(43)48-37(44)33-12-7-20-47-33)24-29(23-25)50(45,46)41(19-13-26-8-3-2-4-9-26)32-11-6-5-10-31(32)40-17-14-28(15-18-40)39-35(42)34-30(38)16-21-49-34/h2-12,16,20-24,28H,13-15,17-19H2,1H3,(H,39,42)
InChIKeyVAHHSGCZZHEHFX-UHFFFAOYSA-N
XLogP7.25
TPSA126.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.73
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

6-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-(2-phenylethyl)sulfamoyl]-1-benzofuran-2-carboxylic acid
CID 167174615
2-acetyl-N-[2-[2-(3-bromothiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]phenyl]-3-methyl-N-(2-phenylethyl)-1-benzofuran-5-sulfonamide
CID 167174729
7-[[2-[4-(3-bromothiophene-2-carbonyl)-3-methylpiperazin-1-yl]phenyl]-(2-phenylethyl)sulfamoyl]-5-methyl-2,3-dihydro-1-benzoxepine-4-carboxylic acid
CID 167174629
5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-[2-(2-nitrophenyl)ethyl]sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylic acid
CID 171473646
ethyl 5-[[2-[4-(5-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylate
CID 166065101
3-methyl-5-[[2-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-(2-phenylethyl)sulfamoyl]-1-benzofuran-2-carboxylic acid
CID 167174704
N-[1-(2,5-dimethylphenyl)sulfonylpiperidin-4-yl]furan-2-carboxamide
CID 108559603
2-[benzyl-(4-methylphenyl)sulfonylamino]-N-cyclopentylbenzamide
CID 1108722
(2R)-N-cyclohexyl-2-[[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 100605169
3-methyl-5-[2-phenylethyl-[2-[4-[4-(2-phenylethynyl)benzoyl]piperazin-1-yl]phenyl]sulfamoyl]-1-benzofuran-2-carboxylic acid
CID 167174259
N-[1-(1,3-thiazol-2-yl)piperidin-4-yl]furan-2-carboxamide
CID 73168320
ethyl 3-chloro-5-[2-phenylethyl-(2-piperazin-1-ylphenyl)sulfamoyl]-1H-indole-2-carboxylate
CID 166065095

Frequently Asked Questions

What is the IUPAC name of [3-[[2-[4-[(3-bromothiophene-2-carbonyl)amino]piperidin-1-yl]phenyl]-(2-phenylethyl)sulfamoyl]-5-methylbenzoyl] furan-2-carboxylate?
The IUPAC name of [3-[[2-[4-[(3-bromothiophene-2-carbonyl)amino]piperidin-1-yl]phenyl]-(2-phenylethyl)sulfamoyl]-5-methylbenzoyl] furan-2-carboxylate (CID 175795347) is [3-[[2-[4-[(3-bromothiophene-2-carbonyl)amino]piperidin-1-yl]phenyl]-(2-phenylethyl)sulfamoyl]-5-methylbenzoyl] furan-2-carboxylate.
What is the SMILES notation for [3-[[2-[4-[(3-bromothiophene-2-carbonyl)amino]piperidin-1-yl]phenyl]-(2-phenylethyl)sulfamoyl]-5-methylbenzoyl] furan-2-carboxylate?
The canonical SMILES for [3-[[2-[4-[(3-bromothiophene-2-carbonyl)amino]piperidin-1-yl]phenyl]-(2-phenylethyl)sulfamoyl]-5-methylbenzoyl] furan-2-carboxylate is Cc1cc(C(=O)OC(=O)c2ccco2)cc(S(=O)(=O)N(CCc2ccccc2)c2ccccc2N2CCC(NC(=O)c3sccc3Br)CC2)c1.
What is the InChIKey of [3-[[2-[4-[(3-bromothiophene-2-carbonyl)amino]piperidin-1-yl]phenyl]-(2-phenylethyl)sulfamoyl]-5-methylbenzoyl] furan-2-carboxylate?
The InChIKey is VAHHSGCZZHEHFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34BrN3O7S2/c1-25-22-27(36(43)48-37(44)33-12-7-20-47-33)24-29(23-25)50(45,46)41(19-13-26-8-3-2-4-9-26)32-11-6-5-10-31(32)40-17-14-28(15-18-40)39-35(42)34-30(38)16-21-49-34/h2-12,16,20-24,28H,13-15,17-19H2,1H3,(H,39,42).
What are the key properties of [3-[[2-[4-[(3-bromothiophene-2-carbonyl)amino]piperidin-1-yl]phenyl]-(2-phenylethyl)sulfamoyl]-5-methylbenzoyl] furan-2-carboxylate?
[3-[[2-[4-[(3-bromothiophene-2-carbonyl)amino]piperidin-1-yl]phenyl]-(2-phenylethyl)sulfamoyl]-5-methylbenzoyl] furan-2-carboxylate has a molecular weight of 776.73 g/mol, XLogP of 7.25, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-[4-[(3-bromothiophene-2-carbonyl)amino]piperidin-1-yl]phenyl]-(2-phenylethyl)sulfamoyl]-5-methylbenzoyl] furan-2-carboxylate is sourced from PubChem (CID 175795347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).