(4R)-2-[3-[benzenesulfonyl-[(4-chloro-3-fluorophenyl)methyl]amino]-1-bicyclo[1.1.1]pentanyl]-N-cyclopropyl-5,5-dimethyl-1,4-dihydroimidazole-4-carboxamide

C27H30ClFN4O3S — CID 166725318

About (4R)-2-[3-[benzenesulfonyl-[(4-chloro-3-fluorophenyl)methyl]amino]-1-bicyclo[1.1.1]pentanyl]-N-cyclopropyl-5,5-dimethyl-1,4-dihydroimidazole-4-carboxamide

(4R)-2-[3-[benzenesulfonyl-[(4-chloro-3-fluorophenyl)methyl]amino]-1-bicyclo[1.1.1]pentanyl]-N-cyclopropyl-5,5-dimethyl-1,4-dihydroimidazole-4-carboxamide (PubChem CID 166725318) has the molecular formula C27H30ClFN4O3S and a molecular weight of 545.08 g/mol. Its IUPAC name is (4R)-2-[3-[benzenesulfonyl-[(4-chloro-3-fluorophenyl)methyl]amino]-1-bicyclo[1.1.1]pentanyl]-N-cyclopropyl-5,5-dimethyl-1,4-dihydroimidazole-4-carboxamide.

Molecular Properties

• Compound Name: (4R)-2-[3-[benzenesulfonyl-[(4-chloro-3-fluorophenyl)methyl]amino]-1-bicyclo[1.1.1]pentanyl]-N-cyclopropyl-5,5-dimethyl-1,4-dihydroimidazole-4-carboxamide
• PubChem CID: 166725318
• Molecular Formula: C27H30ClFN4O3S
• Molecular Weight: 545.08 g/mol
• Exact Mass: 544.17
• IUPAC Name: (4R)-2-[3-[benzenesulfonyl-[(4-chloro-3-fluorophenyl)methyl]amino]-1-bicyclo[1.1.1]pentanyl]-N-cyclopropyl-5,5-dimethyl-1,4-dihydroimidazole-4-carboxamide
• SMILES: CC1(C)NC(C23CC(N(Cc4ccc(Cl)c(F)c4)S(=O)(=O)c4ccccc4)(C2)C3)=N[C@H]1C(=O)NC1CC1
• InChI: InChI=1S/C27H30ClFN4O3S/c1-25(2)22(23(34)30-18-9-10-18)31-24(32-25)26-14-27(15-26,16-26)33(13-17-8-11-20(28)21(29)12-17)37(35,36)19-6-4-3-5-7-19/h3-8,11-12,18,22H,9-10,13-16H2,1-2H3,(H,30,34)(H,31,32)/t22-,26?,27?/m0/s1
• InChIKey: OVLXGZNMXPNFPX-CCGQDMKZSA-N
• XLogP: 4.02
• TPSA: 90.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.08
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4R)-2-[3-[benzenesulfonyl-[(4-chloro-3-fluorophenyl)methyl]amino]-1-bicyclo[1.1.1]pentanyl]-N-cyclopropyl-5,5-dimethyl-1,4-dihydroimidazole-4-carboxamide?

The IUPAC name of (4R)-2-[3-[benzenesulfonyl-[(4-chloro-3-fluorophenyl)methyl]amino]-1-bicyclo[1.1.1]pentanyl]-N-cyclopropyl-5,5-dimethyl-1,4-dihydroimidazole-4-carboxamide (CID 166725318) is (4R)-2-[3-[benzenesulfonyl-[(4-chloro-3-fluorophenyl)methyl]amino]-1-bicyclo[1.1.1]pentanyl]-N-cyclopropyl-5,5-dimethyl-1,4-dihydroimidazole-4-carboxamide.

What is the SMILES notation for (4R)-2-[3-[benzenesulfonyl-[(4-chloro-3-fluorophenyl)methyl]amino]-1-bicyclo[1.1.1]pentanyl]-N-cyclopropyl-5,5-dimethyl-1,4-dihydroimidazole-4-carboxamide?

The canonical SMILES for (4R)-2-[3-[benzenesulfonyl-[(4-chloro-3-fluorophenyl)methyl]amino]-1-bicyclo[1.1.1]pentanyl]-N-cyclopropyl-5,5-dimethyl-1,4-dihydroimidazole-4-carboxamide is CC1(C)NC(C23CC(N(Cc4ccc(Cl)c(F)c4)S(=O)(=O)c4ccccc4)(C2)C3)=N[C@H]1C(=O)NC1CC1.

What is the InChIKey of (4R)-2-[3-[benzenesulfonyl-[(4-chloro-3-fluorophenyl)methyl]amino]-1-bicyclo[1.1.1]pentanyl]-N-cyclopropyl-5,5-dimethyl-1,4-dihydroimidazole-4-carboxamide?

The InChIKey is OVLXGZNMXPNFPX-CCGQDMKZSA-N. The full InChI is InChI=1S/C27H30ClFN4O3S/c1-25(2)22(23(34)30-18-9-10-18)31-24(32-25)26-14-27(15-26,16-26)33(13-17-8-11-20(28)21(29)12-17)37(35,36)19-6-4-3-5-7-19/h3-8,11-12,18,22H,9-10,13-16H2,1-2H3,(H,30,34)(H,31,32)/t22-,26?,27?/m0/s1.

What are the key properties of (4R)-2-[3-[benzenesulfonyl-[(4-chloro-3-fluorophenyl)methyl]amino]-1-bicyclo[1.1.1]pentanyl]-N-cyclopropyl-5,5-dimethyl-1,4-dihydroimidazole-4-carboxamide?

(4R)-2-[3-[benzenesulfonyl-[(4-chloro-3-fluorophenyl)methyl]amino]-1-bicyclo[1.1.1]pentanyl]-N-cyclopropyl-5,5-dimethyl-1,4-dihydroimidazole-4-carboxamide has a molecular weight of 545.08 g/mol, XLogP of 4.02, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-2-[3-[benzenesulfonyl-[(4-chloro-3-fluorophenyl)methyl]amino]-1-bicyclo[1.1.1]pentanyl]-N-cyclopropyl-5,5-dimethyl-1,4-dihydroimidazole-4-carboxamide is sourced from PubChem (CID 166725318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).