2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-methyl-N-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]butanamide

C27H27ClN6O4S — CID 58508988

About 2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-methyl-N-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]butanamide

2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-methyl-N-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]butanamide (PubChem CID 58508988) has the molecular formula C27H27ClN6O4S and a molecular weight of 567.07 g/mol. Its IUPAC name is 2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-methyl-N-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]butanamide.

Molecular Properties

• Compound Name: 2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-methyl-N-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]butanamide
• PubChem CID: 58508988
• Molecular Formula: C27H27ClN6O4S
• Molecular Weight: 567.07 g/mol
• Exact Mass: 566.15
• IUPAC Name: 2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-methyl-N-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]butanamide
• SMILES: Cc1nc(-c2cccc(CN(C)C(=O)C(CCn3cccc3C#N)NS(=O)(=O)c3c(C)cccc3Cl)c2)no1
• InChI: InChI=1S/C27H27ClN6O4S/c1-18-7-4-11-23(28)25(18)39(36,37)32-24(12-14-34-13-6-10-22(34)16-29)27(35)33(3)17-20-8-5-9-21(15-20)26-30-19(2)38-31-26/h4-11,13,15,24,32H,12,14,17H2,1-3H3
• InChIKey: IVLXYRRAOYDYAT-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 134.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.07
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-methyl-N-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]butanamide?

The IUPAC name of 2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-methyl-N-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]butanamide (CID 58508988) is 2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-methyl-N-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]butanamide.

What is the SMILES notation for 2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-methyl-N-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]butanamide?

The canonical SMILES for 2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-methyl-N-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]butanamide is Cc1nc(-c2cccc(CN(C)C(=O)C(CCn3cccc3C#N)NS(=O)(=O)c3c(C)cccc3Cl)c2)no1.

What is the InChIKey of 2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-methyl-N-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]butanamide?

The InChIKey is IVLXYRRAOYDYAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN6O4S/c1-18-7-4-11-23(28)25(18)39(36,37)32-24(12-14-34-13-6-10-22(34)16-29)27(35)33(3)17-20-8-5-9-21(15-20)26-30-19(2)38-31-26/h4-11,13,15,24,32H,12,14,17H2,1-3H3.

What are the key properties of 2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-methyl-N-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]butanamide?

2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-methyl-N-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]butanamide has a molecular weight of 567.07 g/mol, XLogP of 4.08, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-chloro-6-methylphenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N-methyl-N-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]butanamide is sourced from PubChem (CID 58508988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).