1-(benzenesulfonyl)-5-(4-methylpiperidin-1-yl)sulfonylindole;1-(benzenesulfonyl)-5-(4-methylpiperidin-1-yl)sulfonylindole-3-carbonyl chloride

C41H43ClN4O9S4 — CID 157257186

IUPAC1-(benzenesulfonyl)-5-(4-methylpiperidin-1-yl)sulfonylindole;1-(benzenesulfonyl)-5-(4-methylpiperidin-1-yl)sulfonylindole-3-carbonyl chloride
SMILESCC1CCN(S(=O)(=O)c2ccc3c(c2)c(C(=O)Cl)cn3S(=O)(=O)c2ccccc2)CC1.CC1CCN(S(=O)(=O)c2ccc3c(ccn3S(=O)(=O)c3ccccc3)c2)CC1
InChIInChI=1S/C21H21ClN2O5S2.C20H22N2O4S2/c1-15-9-11-23(12-10-15)30(26,27)17-7-8-20-18(13-17)19(21(22)25)14-24(20)31(28,29)16-5-3-2-4-6-16;1-16-9-12-21(13-10-16)27(23,24)19-7-8-20-17(15-19)11-14-22(20)28(25,26)18-5-3-2-4-6-18/h2-8,13-15H,9-12H2,1H3;2-8,11,14-16H,9-10,12-13H2,1H3
InChIKeyAXAIOJSGDSZKBH-UHFFFAOYSA-N
MW899.54 g/mol
LogP6.98
Rot. Bonds9

About 1-(benzenesulfonyl)-5-(4-methylpiperidin-1-yl)sulfonylindole;1-(benzenesulfonyl)-5-(4-methylpiperidin-1-yl)sulfonylindole-3-carbonyl chloride

1-(benzenesulfonyl)-5-(4-methylpiperidin-1-yl)sulfonylindole;1-(benzenesulfonyl)-5-(4-methylpiperidin-1-yl)sulfonylindole-3-carbonyl chloride (PubChem CID 157257186) has the molecular formula C41H43ClN4O9S4 and a molecular weight of 899.54 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-5-(4-methylpiperidin-1-yl)sulfonylindole;1-(benzenesulfonyl)-5-(4-methylpiperidin-1-yl)sulfonylindole-3-carbonyl chloride.

Molecular Properties

Compound Name1-(benzenesulfonyl)-5-(4-methylpiperidin-1-yl)sulfonylindole;1-(benzenesulfonyl)-5-(4-methylpiperidin-1-yl)sulfonylindole-3-carbonyl chloride
PubChem CID157257186
Molecular FormulaC41H43ClN4O9S4
Molecular Weight899.54 g/mol
Exact Mass898.16
IUPAC Name1-(benzenesulfonyl)-5-(4-methylpiperidin-1-yl)sulfonylindole;1-(benzenesulfonyl)-5-(4-methylpiperidin-1-yl)sulfonylindole-3-carbonyl chloride
SMILESCC1CCN(S(=O)(=O)c2ccc3c(c2)c(C(=O)Cl)cn3S(=O)(=O)c2ccccc2)CC1.CC1CCN(S(=O)(=O)c2ccc3c(ccn3S(=O)(=O)c3ccccc3)c2)CC1
InChIInChI=1S/C21H21ClN2O5S2.C20H22N2O4S2/c1-15-9-11-23(12-10-15)30(26,27)17-7-8-20-18(13-17)19(21(22)25)14-24(20)31(28,29)16-5-3-2-4-6-16;1-16-9-12-21(13-10-16)27(23,24)19-7-8-20-17(15-19)11-14-22(20)28(25,26)18-5-3-2-4-6-18/h2-8,13-15H,9-12H2,1H3;2-8,11,14-16H,9-10,12-13H2,1H3
InChIKeyAXAIOJSGDSZKBH-UHFFFAOYSA-N
XLogP6.98
TPSA169.97 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500899.54
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

1-(benzenesulfonyl)-5-(4-methylpiperidin-1-yl)sulfonylindole;1-(benzenesulfonyl)-5-(4-methylpiperidin-1-yl)sulfonylindole-2-carboxylic acid
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1-(benzenesulfonyl)-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylindole
CID 124563441
1-(benzenesulfonyl)-4-methylpiperidine
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6-(4-methylpiperidin-1-yl)sulfonyl-2-pyridin-2-ylquinoline-4-carboxylic acid
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1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]sulfonyl-4-phenylpiperazine
CID 1166947
1-(3-chloro-4-fluorophenyl)sulfonyl-4-methylpiperidine
CID 697831
4-(1-methylindol-5-yl)sulfonyl-N-phenylpiperazine-1-carboxamide
CID 50744365
1-(4-bromophenyl)sulfonyl-4-methylpiperidine
CID 3118654
4-methyl-1-(3-methylsulfonylphenyl)sulfonylpiperidine
CID 47154568
1,2-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzimidazole
CID 110760379
1-(benzenesulfonyl)indole;4-methylbenzene-1,3-dicarboxylic acid
CID 174496817
1-methyl-4-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]sulfonylpiperazin-1-ium
CID 6972146

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-5-(4-methylpiperidin-1-yl)sulfonylindole;1-(benzenesulfonyl)-5-(4-methylpiperidin-1-yl)sulfonylindole-3-carbonyl chloride?
The IUPAC name of 1-(benzenesulfonyl)-5-(4-methylpiperidin-1-yl)sulfonylindole;1-(benzenesulfonyl)-5-(4-methylpiperidin-1-yl)sulfonylindole-3-carbonyl chloride (CID 157257186) is 1-(benzenesulfonyl)-5-(4-methylpiperidin-1-yl)sulfonylindole;1-(benzenesulfonyl)-5-(4-methylpiperidin-1-yl)sulfonylindole-3-carbonyl chloride.
What is the SMILES notation for 1-(benzenesulfonyl)-5-(4-methylpiperidin-1-yl)sulfonylindole;1-(benzenesulfonyl)-5-(4-methylpiperidin-1-yl)sulfonylindole-3-carbonyl chloride?
The canonical SMILES for 1-(benzenesulfonyl)-5-(4-methylpiperidin-1-yl)sulfonylindole;1-(benzenesulfonyl)-5-(4-methylpiperidin-1-yl)sulfonylindole-3-carbonyl chloride is CC1CCN(S(=O)(=O)c2ccc3c(c2)c(C(=O)Cl)cn3S(=O)(=O)c2ccccc2)CC1.CC1CCN(S(=O)(=O)c2ccc3c(ccn3S(=O)(=O)c3ccccc3)c2)CC1.
What is the InChIKey of 1-(benzenesulfonyl)-5-(4-methylpiperidin-1-yl)sulfonylindole;1-(benzenesulfonyl)-5-(4-methylpiperidin-1-yl)sulfonylindole-3-carbonyl chloride?
The InChIKey is AXAIOJSGDSZKBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O5S2.C20H22N2O4S2/c1-15-9-11-23(12-10-15)30(26,27)17-7-8-20-18(13-17)19(21(22)25)14-24(20)31(28,29)16-5-3-2-4-6-16;1-16-9-12-21(13-10-16)27(23,24)19-7-8-20-17(15-19)11-14-22(20)28(25,26)18-5-3-2-4-6-18/h2-8,13-15H,9-12H2,1H3;2-8,11,14-16H,9-10,12-13H2,1H3.
What are the key properties of 1-(benzenesulfonyl)-5-(4-methylpiperidin-1-yl)sulfonylindole;1-(benzenesulfonyl)-5-(4-methylpiperidin-1-yl)sulfonylindole-3-carbonyl chloride?
1-(benzenesulfonyl)-5-(4-methylpiperidin-1-yl)sulfonylindole;1-(benzenesulfonyl)-5-(4-methylpiperidin-1-yl)sulfonylindole-3-carbonyl chloride has a molecular weight of 899.54 g/mol, XLogP of 6.98, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-5-(4-methylpiperidin-1-yl)sulfonylindole;1-(benzenesulfonyl)-5-(4-methylpiperidin-1-yl)sulfonylindole-3-carbonyl chloride is sourced from PubChem (CID 157257186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).