5-(2,3-dihydroindol-1-ylsulfonyl)-2-(4-fluorophenyl)sulfanyl-N-[(4-methylphenyl)methyl]benzamide

C29H25FN2O3S2 — CID 4141831

IUPAC5-(2,3-dihydroindol-1-ylsulfonyl)-2-(4-fluorophenyl)sulfanyl-N-[(4-methylphenyl)methyl]benzamide
SMILESCc1ccc(CNC(=O)c2cc(S(=O)(=O)N3CCc4ccccc43)ccc2Sc2ccc(F)cc2)cc1
InChIInChI=1S/C29H25FN2O3S2/c1-20-6-8-21(9-7-20)19-31-29(33)26-18-25(14-15-28(26)36-24-12-10-23(30)11-13-24)37(34,35)32-17-16-22-4-2-3-5-27(22)32/h2-15,18H,16-17,19H2,1H3,(H,31,33)
InChIKeyDDMPNMNDNKPRAS-UHFFFAOYSA-N
MW532.66 g/mol
LogP5.97
Rot. Bonds7

About 5-(2,3-dihydroindol-1-ylsulfonyl)-2-(4-fluorophenyl)sulfanyl-N-[(4-methylphenyl)methyl]benzamide

5-(2,3-dihydroindol-1-ylsulfonyl)-2-(4-fluorophenyl)sulfanyl-N-[(4-methylphenyl)methyl]benzamide (PubChem CID 4141831) has the molecular formula C29H25FN2O3S2 and a molecular weight of 532.66 g/mol. Its IUPAC name is 5-(2,3-dihydroindol-1-ylsulfonyl)-2-(4-fluorophenyl)sulfanyl-N-[(4-methylphenyl)methyl]benzamide.

Molecular Properties

Compound Name5-(2,3-dihydroindol-1-ylsulfonyl)-2-(4-fluorophenyl)sulfanyl-N-[(4-methylphenyl)methyl]benzamide
PubChem CID4141831
Molecular FormulaC29H25FN2O3S2
Molecular Weight532.66 g/mol
Exact Mass532.13
IUPAC Name5-(2,3-dihydroindol-1-ylsulfonyl)-2-(4-fluorophenyl)sulfanyl-N-[(4-methylphenyl)methyl]benzamide
SMILESCc1ccc(CNC(=O)c2cc(S(=O)(=O)N3CCc4ccccc43)ccc2Sc2ccc(F)cc2)cc1
InChIInChI=1S/C29H25FN2O3S2/c1-20-6-8-21(9-7-20)19-31-29(33)26-18-25(14-15-28(26)36-24-12-10-23(30)11-13-24)37(34,35)32-17-16-22-4-2-3-5-27(22)32/h2-15,18H,16-17,19H2,1H3,(H,31,33)
InChIKeyDDMPNMNDNKPRAS-UHFFFAOYSA-N
XLogP5.97
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.66
LogP ≤ 55.97
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)-2-(4-fluorophenyl)sulfanyl-N-[(4-methylphenyl)methyl]benzamide?
The IUPAC name of 5-(2,3-dihydroindol-1-ylsulfonyl)-2-(4-fluorophenyl)sulfanyl-N-[(4-methylphenyl)methyl]benzamide (CID 4141831) is 5-(2,3-dihydroindol-1-ylsulfonyl)-2-(4-fluorophenyl)sulfanyl-N-[(4-methylphenyl)methyl]benzamide.
What is the SMILES notation for 5-(2,3-dihydroindol-1-ylsulfonyl)-2-(4-fluorophenyl)sulfanyl-N-[(4-methylphenyl)methyl]benzamide?
The canonical SMILES for 5-(2,3-dihydroindol-1-ylsulfonyl)-2-(4-fluorophenyl)sulfanyl-N-[(4-methylphenyl)methyl]benzamide is Cc1ccc(CNC(=O)c2cc(S(=O)(=O)N3CCc4ccccc43)ccc2Sc2ccc(F)cc2)cc1.
What is the InChIKey of 5-(2,3-dihydroindol-1-ylsulfonyl)-2-(4-fluorophenyl)sulfanyl-N-[(4-methylphenyl)methyl]benzamide?
The InChIKey is DDMPNMNDNKPRAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN2O3S2/c1-20-6-8-21(9-7-20)19-31-29(33)26-18-25(14-15-28(26)36-24-12-10-23(30)11-13-24)37(34,35)32-17-16-22-4-2-3-5-27(22)32/h2-15,18H,16-17,19H2,1H3,(H,31,33).
What are the key properties of 5-(2,3-dihydroindol-1-ylsulfonyl)-2-(4-fluorophenyl)sulfanyl-N-[(4-methylphenyl)methyl]benzamide?
5-(2,3-dihydroindol-1-ylsulfonyl)-2-(4-fluorophenyl)sulfanyl-N-[(4-methylphenyl)methyl]benzamide has a molecular weight of 532.66 g/mol, XLogP of 5.97, 7 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)-2-(4-fluorophenyl)sulfanyl-N-[(4-methylphenyl)methyl]benzamide is sourced from PubChem (CID 4141831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).