N-benzylsulfonyl-5-chloro-1-[(2,5-difluorophenyl)methyl]-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide;methane

C30H25ClF2N2O4S — CID 162260721

About N-benzylsulfonyl-5-chloro-1-[(2,5-difluorophenyl)methyl]-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide;methane

N-benzylsulfonyl-5-chloro-1-[(2,5-difluorophenyl)methyl]-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide;methane (PubChem CID 162260721) has the molecular formula C30H25ClF2N2O4S and a molecular weight of 583.06 g/mol. Its IUPAC name is N-benzylsulfonyl-5-chloro-1-[(2,5-difluorophenyl)methyl]-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide;methane.

Molecular Properties

• Compound Name: N-benzylsulfonyl-5-chloro-1-[(2,5-difluorophenyl)methyl]-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide;methane
• PubChem CID: 162260721
• Molecular Formula: C30H25ClF2N2O4S
• Molecular Weight: 583.06 g/mol
• Exact Mass: 582.12
• IUPAC Name: N-benzylsulfonyl-5-chloro-1-[(2,5-difluorophenyl)methyl]-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide;methane
• SMILES: C.O=C1CC=CC=C1c1c(C(=O)NS(=O)(=O)Cc2ccccc2)n(Cc2cc(F)ccc2F)c2ccc(Cl)cc12
• InChI: InChI=1S/C29H21ClF2N2O4S.CH4/c30-20-10-13-25-23(15-20)27(22-8-4-5-9-26(22)35)28(34(25)16-19-14-21(31)11-12-24(19)32)29(36)33-39(37,38)17-18-6-2-1-3-7-18;/h1-8,10-15H,9,16-17H2,(H,33,36);1H4
• InChIKey: ZZFCZSVJTPEDHS-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 85.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.06
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-benzylsulfonyl-5-chloro-1-[(2,5-difluorophenyl)methyl]-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide;methane?

The IUPAC name of N-benzylsulfonyl-5-chloro-1-[(2,5-difluorophenyl)methyl]-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide;methane (CID 162260721) is N-benzylsulfonyl-5-chloro-1-[(2,5-difluorophenyl)methyl]-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide;methane.

What is the SMILES notation for N-benzylsulfonyl-5-chloro-1-[(2,5-difluorophenyl)methyl]-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide;methane?

The canonical SMILES for N-benzylsulfonyl-5-chloro-1-[(2,5-difluorophenyl)methyl]-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide;methane is C.O=C1CC=CC=C1c1c(C(=O)NS(=O)(=O)Cc2ccccc2)n(Cc2cc(F)ccc2F)c2ccc(Cl)cc12.

What is the InChIKey of N-benzylsulfonyl-5-chloro-1-[(2,5-difluorophenyl)methyl]-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide;methane?

The InChIKey is ZZFCZSVJTPEDHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21ClF2N2O4S.CH4/c30-20-10-13-25-23(15-20)27(22-8-4-5-9-26(22)35)28(34(25)16-19-14-21(31)11-12-24(19)32)29(36)33-39(37,38)17-18-6-2-1-3-7-18;/h1-8,10-15H,9,16-17H2,(H,33,36);1H4.

What are the key properties of N-benzylsulfonyl-5-chloro-1-[(2,5-difluorophenyl)methyl]-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide;methane?

N-benzylsulfonyl-5-chloro-1-[(2,5-difluorophenyl)methyl]-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide;methane has a molecular weight of 583.06 g/mol, XLogP of 6.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzylsulfonyl-5-chloro-1-[(2,5-difluorophenyl)methyl]-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxamide;methane is sourced from PubChem (CID 162260721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).