1-[[3-(methanesulfonamido)phenyl]methyl]-N-methylsulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)-5-(trifluoromethoxy)indole-2-carboxamide

C25H22F3N3O7S2 — CID 58132478

About 1-[[3-(methanesulfonamido)phenyl]methyl]-N-methylsulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)-5-(trifluoromethoxy)indole-2-carboxamide

1-[[3-(methanesulfonamido)phenyl]methyl]-N-methylsulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)-5-(trifluoromethoxy)indole-2-carboxamide (PubChem CID 58132478) has the molecular formula C25H22F3N3O7S2 and a molecular weight of 597.59 g/mol. Its IUPAC name is 1-[[3-(methanesulfonamido)phenyl]methyl]-N-methylsulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)-5-(trifluoromethoxy)indole-2-carboxamide.

Molecular Properties

• Compound Name: 1-[[3-(methanesulfonamido)phenyl]methyl]-N-methylsulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)-5-(trifluoromethoxy)indole-2-carboxamide
• PubChem CID: 58132478
• Molecular Formula: C25H22F3N3O7S2
• Molecular Weight: 597.59 g/mol
• Exact Mass: 597.09
• IUPAC Name: 1-[[3-(methanesulfonamido)phenyl]methyl]-N-methylsulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)-5-(trifluoromethoxy)indole-2-carboxamide
• SMILES: CS(=O)(=O)NC(=O)c1c(C2=CC=CCC2=O)c2cc(OC(F)(F)F)ccc2n1Cc1cccc(NS(C)(=O)=O)c1
• InChI: InChI=1S/C25H22F3N3O7S2/c1-39(34,35)29-16-7-5-6-15(12-16)14-31-20-11-10-17(38-25(26,27)28)13-19(20)22(18-8-3-4-9-21(18)32)23(31)24(33)30-40(2,36)37/h3-8,10-13,29H,9,14H2,1-2H3,(H,30,33)
• InChIKey: ZREKCACLEYSNPD-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 140.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.59
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(methanesulfonamido)phenyl]methyl]-N-methylsulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)-5-(trifluoromethoxy)indole-2-carboxamide?

The IUPAC name of 1-[[3-(methanesulfonamido)phenyl]methyl]-N-methylsulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)-5-(trifluoromethoxy)indole-2-carboxamide (CID 58132478) is 1-[[3-(methanesulfonamido)phenyl]methyl]-N-methylsulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)-5-(trifluoromethoxy)indole-2-carboxamide.

What is the SMILES notation for 1-[[3-(methanesulfonamido)phenyl]methyl]-N-methylsulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)-5-(trifluoromethoxy)indole-2-carboxamide?

The canonical SMILES for 1-[[3-(methanesulfonamido)phenyl]methyl]-N-methylsulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)-5-(trifluoromethoxy)indole-2-carboxamide is CS(=O)(=O)NC(=O)c1c(C2=CC=CCC2=O)c2cc(OC(F)(F)F)ccc2n1Cc1cccc(NS(C)(=O)=O)c1.

What is the InChIKey of 1-[[3-(methanesulfonamido)phenyl]methyl]-N-methylsulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)-5-(trifluoromethoxy)indole-2-carboxamide?

The InChIKey is ZREKCACLEYSNPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N3O7S2/c1-39(34,35)29-16-7-5-6-15(12-16)14-31-20-11-10-17(38-25(26,27)28)13-19(20)22(18-8-3-4-9-21(18)32)23(31)24(33)30-40(2,36)37/h3-8,10-13,29H,9,14H2,1-2H3,(H,30,33).

What are the key properties of 1-[[3-(methanesulfonamido)phenyl]methyl]-N-methylsulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)-5-(trifluoromethoxy)indole-2-carboxamide?

1-[[3-(methanesulfonamido)phenyl]methyl]-N-methylsulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)-5-(trifluoromethoxy)indole-2-carboxamide has a molecular weight of 597.59 g/mol, XLogP of 3.56, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-(methanesulfonamido)phenyl]methyl]-N-methylsulfonyl-3-(6-oxocyclohexa-1,3-dien-1-yl)-5-(trifluoromethoxy)indole-2-carboxamide is sourced from PubChem (CID 58132478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).