2-(5-chloro-3-cyano-1-cyclohexylindol-2-yl)-N-(1,1,1-trifluoropropan-2-yl)pyrimidine-5-sulfonamide

C22H21ClF3N5O2S — CID 77181471

About 2-(5-chloro-3-cyano-1-cyclohexylindol-2-yl)-N-(1,1,1-trifluoropropan-2-yl)pyrimidine-5-sulfonamide

2-(5-chloro-3-cyano-1-cyclohexylindol-2-yl)-N-(1,1,1-trifluoropropan-2-yl)pyrimidine-5-sulfonamide (PubChem CID 77181471) has the molecular formula C22H21ClF3N5O2S and a molecular weight of 511.96 g/mol. Its IUPAC name is 2-(5-chloro-3-cyano-1-cyclohexylindol-2-yl)-N-(1,1,1-trifluoropropan-2-yl)pyrimidine-5-sulfonamide.

Molecular Properties

• Compound Name: 2-(5-chloro-3-cyano-1-cyclohexylindol-2-yl)-N-(1,1,1-trifluoropropan-2-yl)pyrimidine-5-sulfonamide
• PubChem CID: 77181471
• Molecular Formula: C22H21ClF3N5O2S
• Molecular Weight: 511.96 g/mol
• Exact Mass: 511.11
• IUPAC Name: 2-(5-chloro-3-cyano-1-cyclohexylindol-2-yl)-N-(1,1,1-trifluoropropan-2-yl)pyrimidine-5-sulfonamide
• SMILES: CC(NS(=O)(=O)c1cnc(-c2c(C#N)c3cc(Cl)ccc3n2C2CCCCC2)nc1)C(F)(F)F
• InChI: InChI=1S/C22H21ClF3N5O2S/c1-13(22(24,25)26)30-34(32,33)16-11-28-21(29-12-16)20-18(10-27)17-9-14(23)7-8-19(17)31(20)15-5-3-2-4-6-15/h7-9,11-13,15,30H,2-6H2,1H3
• InChIKey: ARYAXTLOJSJKNU-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 100.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.96
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-3-cyano-1-cyclohexylindol-2-yl)-N-(1,1,1-trifluoropropan-2-yl)pyrimidine-5-sulfonamide?

The IUPAC name of 2-(5-chloro-3-cyano-1-cyclohexylindol-2-yl)-N-(1,1,1-trifluoropropan-2-yl)pyrimidine-5-sulfonamide (CID 77181471) is 2-(5-chloro-3-cyano-1-cyclohexylindol-2-yl)-N-(1,1,1-trifluoropropan-2-yl)pyrimidine-5-sulfonamide.

What is the SMILES notation for 2-(5-chloro-3-cyano-1-cyclohexylindol-2-yl)-N-(1,1,1-trifluoropropan-2-yl)pyrimidine-5-sulfonamide?

The canonical SMILES for 2-(5-chloro-3-cyano-1-cyclohexylindol-2-yl)-N-(1,1,1-trifluoropropan-2-yl)pyrimidine-5-sulfonamide is CC(NS(=O)(=O)c1cnc(-c2c(C#N)c3cc(Cl)ccc3n2C2CCCCC2)nc1)C(F)(F)F.

What is the InChIKey of 2-(5-chloro-3-cyano-1-cyclohexylindol-2-yl)-N-(1,1,1-trifluoropropan-2-yl)pyrimidine-5-sulfonamide?

The InChIKey is ARYAXTLOJSJKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF3N5O2S/c1-13(22(24,25)26)30-34(32,33)16-11-28-21(29-12-16)20-18(10-27)17-9-14(23)7-8-19(17)31(20)15-5-3-2-4-6-15/h7-9,11-13,15,30H,2-6H2,1H3.

What are the key properties of 2-(5-chloro-3-cyano-1-cyclohexylindol-2-yl)-N-(1,1,1-trifluoropropan-2-yl)pyrimidine-5-sulfonamide?

2-(5-chloro-3-cyano-1-cyclohexylindol-2-yl)-N-(1,1,1-trifluoropropan-2-yl)pyrimidine-5-sulfonamide has a molecular weight of 511.96 g/mol, XLogP of 5.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-chloro-3-cyano-1-cyclohexylindol-2-yl)-N-(1,1,1-trifluoropropan-2-yl)pyrimidine-5-sulfonamide is sourced from PubChem (CID 77181471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).