benzenesulfonyl chloride;1-(benzenesulfonyl)indole;1-(benzenesulfonyl)indole-2-carbaldehyde;1H-indole

C43H34ClN3O7S3 — CID 161038400

IUPACbenzenesulfonyl chloride;1-(benzenesulfonyl)indole;1-(benzenesulfonyl)indole-2-carbaldehyde;1H-indole
SMILESO=Cc1cc2ccccc2n1S(=O)(=O)c1ccccc1.O=S(=O)(Cl)c1ccccc1.O=S(=O)(c1ccccc1)n1ccc2ccccc21.c1ccc2[nH]ccc2c1
InChIInChI=1S/C15H11NO3S.C14H11NO2S.C8H7N.C6H5ClO2S/c17-11-13-10-12-6-4-5-9-15(12)16(13)20(18,19)14-7-2-1-3-8-14;16-18(17,13-7-2-1-3-8-13)15-11-10-12-6-4-5-9-14(12)15;1-2-4-8-7(3-1)5-6-9-8;7-10(8,9)6-4-2-1-3-5-6/h1-11H;1-11H;1-6,9H;1-5H
InChIKeyUAOFYSMESXXCPT-UHFFFAOYSA-N
MW836.41 g/mol
LogP9.35
Rot. Bonds6

About benzenesulfonyl chloride;1-(benzenesulfonyl)indole;1-(benzenesulfonyl)indole-2-carbaldehyde;1H-indole

benzenesulfonyl chloride;1-(benzenesulfonyl)indole;1-(benzenesulfonyl)indole-2-carbaldehyde;1H-indole (PubChem CID 161038400) has the molecular formula C43H34ClN3O7S3 and a molecular weight of 836.41 g/mol. Its IUPAC name is benzenesulfonyl chloride;1-(benzenesulfonyl)indole;1-(benzenesulfonyl)indole-2-carbaldehyde;1H-indole.

Molecular Properties

Compound Namebenzenesulfonyl chloride;1-(benzenesulfonyl)indole;1-(benzenesulfonyl)indole-2-carbaldehyde;1H-indole
PubChem CID161038400
Molecular FormulaC43H34ClN3O7S3
Molecular Weight836.41 g/mol
Exact Mass835.12
IUPAC Namebenzenesulfonyl chloride;1-(benzenesulfonyl)indole;1-(benzenesulfonyl)indole-2-carbaldehyde;1H-indole
SMILESO=Cc1cc2ccccc2n1S(=O)(=O)c1ccccc1.O=S(=O)(Cl)c1ccccc1.O=S(=O)(c1ccccc1)n1ccc2ccccc21.c1ccc2[nH]ccc2c1
InChIInChI=1S/C15H11NO3S.C14H11NO2S.C8H7N.C6H5ClO2S/c17-11-13-10-12-6-4-5-9-15(12)16(13)20(18,19)14-7-2-1-3-8-14;16-18(17,13-7-2-1-3-8-13)15-11-10-12-6-4-5-9-14(12)15;1-2-4-8-7(3-1)5-6-9-8;7-10(8,9)6-4-2-1-3-5-6/h1-11H;1-11H;1-6,9H;1-5H
InChIKeyUAOFYSMESXXCPT-UHFFFAOYSA-N
XLogP9.35
TPSA145.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.41
LogP ≤ 59.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(benzenesulfonyl)indol-3-yl]-N-[2-[1-(benzenesulfonyl)indol-3-yl]ethyl]-2-oxoacetamide
CID 11444888
3-(1H-indol-3-yl)-1-methyl-5-(4-methylphenyl)sulfonylpyrrolo[2,3-f]indole-4,8-dione
CID 164613860
2,3-bis(1H-indole-3-carbonyl)-7-(4-methylphenyl)sulfonyl-1H-pyrrolo[3,2-f]indole-4,8-dione
CID 164619361
3-(1H-indol-3-yl)-1-methyl-7-(4-methylphenyl)sulfonylpyrrolo[3,2-f]indole-4,8-dione
CID 164624024
Trisindolal
CID 156581345
N-[4-(3,5-difluoroanilino)sulfanylphenyl]-5-(trifluoromethyl)-1H-indole-2-carboxamide;N-(3,5-difluorophenyl)-4-(methylamino)benzenesulfonamide;4-fluoro-1H-indole-2-carbaldehyde
CID 168200002
7-(benzenesulfonyl)-3-(1H-indol-3-yl)-1H-pyrrolo[3,2-f]indole-4,8-dione
CID 100963604
10-[2-(1H-indol-3-yl)ethylamino]-2-(4-methylphenyl)sulfonyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,7,9-tetraen-11-one
CID 49797343
2-[1-(benzenesulfonyl)indol-3-yl]-N-[(E)-2-[1-(benzenesulfonyl)indol-3-yl]ethenyl]-2-oxoacetamide
CID 11192791
4-[1-(1H-indol-3-yl)-2-oxoethyl]-N-(2-methylphenyl)sulfonylbenzamide
CID 21841134
3-[3-[[3-(1H-indol-3-yl)propanoyl-[(4-sulfamoylphenyl)methyl]amino]methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 21987028
3-[3-[[3-(1H-indol-3-yl)propanoyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 21987206

Frequently Asked Questions

What is the IUPAC name of benzenesulfonyl chloride;1-(benzenesulfonyl)indole;1-(benzenesulfonyl)indole-2-carbaldehyde;1H-indole?
The IUPAC name of benzenesulfonyl chloride;1-(benzenesulfonyl)indole;1-(benzenesulfonyl)indole-2-carbaldehyde;1H-indole (CID 161038400) is benzenesulfonyl chloride;1-(benzenesulfonyl)indole;1-(benzenesulfonyl)indole-2-carbaldehyde;1H-indole.
What is the SMILES notation for benzenesulfonyl chloride;1-(benzenesulfonyl)indole;1-(benzenesulfonyl)indole-2-carbaldehyde;1H-indole?
The canonical SMILES for benzenesulfonyl chloride;1-(benzenesulfonyl)indole;1-(benzenesulfonyl)indole-2-carbaldehyde;1H-indole is O=Cc1cc2ccccc2n1S(=O)(=O)c1ccccc1.O=S(=O)(Cl)c1ccccc1.O=S(=O)(c1ccccc1)n1ccc2ccccc21.c1ccc2[nH]ccc2c1.
What is the InChIKey of benzenesulfonyl chloride;1-(benzenesulfonyl)indole;1-(benzenesulfonyl)indole-2-carbaldehyde;1H-indole?
The InChIKey is UAOFYSMESXXCPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO3S.C14H11NO2S.C8H7N.C6H5ClO2S/c17-11-13-10-12-6-4-5-9-15(12)16(13)20(18,19)14-7-2-1-3-8-14;16-18(17,13-7-2-1-3-8-13)15-11-10-12-6-4-5-9-14(12)15;1-2-4-8-7(3-1)5-6-9-8;7-10(8,9)6-4-2-1-3-5-6/h1-11H;1-11H;1-6,9H;1-5H.
What are the key properties of benzenesulfonyl chloride;1-(benzenesulfonyl)indole;1-(benzenesulfonyl)indole-2-carbaldehyde;1H-indole?
benzenesulfonyl chloride;1-(benzenesulfonyl)indole;1-(benzenesulfonyl)indole-2-carbaldehyde;1H-indole has a molecular weight of 836.41 g/mol, XLogP of 9.35, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonyl chloride;1-(benzenesulfonyl)indole;1-(benzenesulfonyl)indole-2-carbaldehyde;1H-indole is sourced from PubChem (CID 161038400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).