5-(2,3-dihydroindol-1-ylsulfonyl)-N-(2,3-dimethylcyclohexyl)-2-(4-fluorophenyl)sulfanylbenzamide

C29H31FN2O3S2 — CID 20967238

IUPAC5-(2,3-dihydroindol-1-ylsulfonyl)-N-(2,3-dimethylcyclohexyl)-2-(4-fluorophenyl)sulfanylbenzamide
SMILESCC1CCCC(NC(=O)c2cc(S(=O)(=O)N3CCc4ccccc43)ccc2Sc2ccc(F)cc2)C1C
InChIInChI=1S/C29H31FN2O3S2/c1-19-6-5-8-26(20(19)2)31-29(33)25-18-24(14-15-28(25)36-23-12-10-22(30)11-13-23)37(34,35)32-17-16-21-7-3-4-9-27(21)32/h3-4,7,9-15,18-20,26H,5-6,8,16-17H2,1-2H3,(H,31,33)
InChIKeyYADZWOGDBMNCHR-UHFFFAOYSA-N
MW538.71 g/mol
LogP6.28
Rot. Bonds6

About 5-(2,3-dihydroindol-1-ylsulfonyl)-N-(2,3-dimethylcyclohexyl)-2-(4-fluorophenyl)sulfanylbenzamide

5-(2,3-dihydroindol-1-ylsulfonyl)-N-(2,3-dimethylcyclohexyl)-2-(4-fluorophenyl)sulfanylbenzamide (PubChem CID 20967238) has the molecular formula C29H31FN2O3S2 and a molecular weight of 538.71 g/mol. Its IUPAC name is 5-(2,3-dihydroindol-1-ylsulfonyl)-N-(2,3-dimethylcyclohexyl)-2-(4-fluorophenyl)sulfanylbenzamide.

Molecular Properties

Compound Name5-(2,3-dihydroindol-1-ylsulfonyl)-N-(2,3-dimethylcyclohexyl)-2-(4-fluorophenyl)sulfanylbenzamide
PubChem CID20967238
Molecular FormulaC29H31FN2O3S2
Molecular Weight538.71 g/mol
Exact Mass538.18
IUPAC Name5-(2,3-dihydroindol-1-ylsulfonyl)-N-(2,3-dimethylcyclohexyl)-2-(4-fluorophenyl)sulfanylbenzamide
SMILESCC1CCCC(NC(=O)c2cc(S(=O)(=O)N3CCc4ccccc43)ccc2Sc2ccc(F)cc2)C1C
InChIInChI=1S/C29H31FN2O3S2/c1-19-6-5-8-26(20(19)2)31-29(33)25-18-24(14-15-28(25)36-23-12-10-22(30)11-13-23)37(34,35)32-17-16-21-7-3-4-9-27(21)32/h3-4,7,9-15,18-20,26H,5-6,8,16-17H2,1-2H3,(H,31,33)
InChIKeyYADZWOGDBMNCHR-UHFFFAOYSA-N
XLogP6.28
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.71
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydroindol-1-ylsulfonyl)-N-(2,3-dimethylcyclohexyl)-2-(4-fluorophenyl)sulfanylbenzamide?
The IUPAC name of 5-(2,3-dihydroindol-1-ylsulfonyl)-N-(2,3-dimethylcyclohexyl)-2-(4-fluorophenyl)sulfanylbenzamide (CID 20967238) is 5-(2,3-dihydroindol-1-ylsulfonyl)-N-(2,3-dimethylcyclohexyl)-2-(4-fluorophenyl)sulfanylbenzamide.
What is the SMILES notation for 5-(2,3-dihydroindol-1-ylsulfonyl)-N-(2,3-dimethylcyclohexyl)-2-(4-fluorophenyl)sulfanylbenzamide?
The canonical SMILES for 5-(2,3-dihydroindol-1-ylsulfonyl)-N-(2,3-dimethylcyclohexyl)-2-(4-fluorophenyl)sulfanylbenzamide is CC1CCCC(NC(=O)c2cc(S(=O)(=O)N3CCc4ccccc43)ccc2Sc2ccc(F)cc2)C1C.
What is the InChIKey of 5-(2,3-dihydroindol-1-ylsulfonyl)-N-(2,3-dimethylcyclohexyl)-2-(4-fluorophenyl)sulfanylbenzamide?
The InChIKey is YADZWOGDBMNCHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN2O3S2/c1-19-6-5-8-26(20(19)2)31-29(33)25-18-24(14-15-28(25)36-23-12-10-22(30)11-13-23)37(34,35)32-17-16-21-7-3-4-9-27(21)32/h3-4,7,9-15,18-20,26H,5-6,8,16-17H2,1-2H3,(H,31,33).
What are the key properties of 5-(2,3-dihydroindol-1-ylsulfonyl)-N-(2,3-dimethylcyclohexyl)-2-(4-fluorophenyl)sulfanylbenzamide?
5-(2,3-dihydroindol-1-ylsulfonyl)-N-(2,3-dimethylcyclohexyl)-2-(4-fluorophenyl)sulfanylbenzamide has a molecular weight of 538.71 g/mol, XLogP of 6.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydroindol-1-ylsulfonyl)-N-(2,3-dimethylcyclohexyl)-2-(4-fluorophenyl)sulfanylbenzamide is sourced from PubChem (CID 20967238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).