N-[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]sulfonyl-3-(4-fluorophenyl)-1,2-oxazole-5-carboxamide

C35H36ClFN4O4S — CID 157029057

About N-[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]sulfonyl-3-(4-fluorophenyl)-1,2-oxazole-5-carboxamide

N-[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]sulfonyl-3-(4-fluorophenyl)-1,2-oxazole-5-carboxamide (PubChem CID 157029057) has the molecular formula C35H36ClFN4O4S and a molecular weight of 663.22 g/mol. Its IUPAC name is N-[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]sulfonyl-3-(4-fluorophenyl)-1,2-oxazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]sulfonyl-3-(4-fluorophenyl)-1,2-oxazole-5-carboxamide
• PubChem CID: 157029057
• Molecular Formula: C35H36ClFN4O4S
• Molecular Weight: 663.22 g/mol
• Exact Mass: 662.21
• IUPAC Name: N-[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]sulfonyl-3-(4-fluorophenyl)-1,2-oxazole-5-carboxamide
• SMILES: CC1(C)CCC(CN2CCN(c3ccc(S(=O)(=O)NC(=O)c4cc(-c5ccc(F)cc5)no4)cc3)CC2)=C(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C35H36ClFN4O4S/c1-35(2)16-15-26(31(22-35)24-3-7-27(36)8-4-24)23-40-17-19-41(20-18-40)29-11-13-30(14-12-29)46(43,44)39-34(42)33-21-32(38-45-33)25-5-9-28(37)10-6-25/h3-14,21H,15-20,22-23H2,1-2H3,(H,39,42)
• InChIKey: KYGLPYDFHFXIEW-UHFFFAOYSA-N
• XLogP: 7.04
• TPSA: 95.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.22
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]sulfonyl-3-(4-fluorophenyl)-1,2-oxazole-5-carboxamide?

The IUPAC name of N-[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]sulfonyl-3-(4-fluorophenyl)-1,2-oxazole-5-carboxamide (CID 157029057) is N-[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]sulfonyl-3-(4-fluorophenyl)-1,2-oxazole-5-carboxamide.

What is the SMILES notation for N-[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]sulfonyl-3-(4-fluorophenyl)-1,2-oxazole-5-carboxamide?

The canonical SMILES for N-[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]sulfonyl-3-(4-fluorophenyl)-1,2-oxazole-5-carboxamide is CC1(C)CCC(CN2CCN(c3ccc(S(=O)(=O)NC(=O)c4cc(-c5ccc(F)cc5)no4)cc3)CC2)=C(c2ccc(Cl)cc2)C1.

What is the InChIKey of N-[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]sulfonyl-3-(4-fluorophenyl)-1,2-oxazole-5-carboxamide?

The InChIKey is KYGLPYDFHFXIEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36ClFN4O4S/c1-35(2)16-15-26(31(22-35)24-3-7-27(36)8-4-24)23-40-17-19-41(20-18-40)29-11-13-30(14-12-29)46(43,44)39-34(42)33-21-32(38-45-33)25-5-9-28(37)10-6-25/h3-14,21H,15-20,22-23H2,1-2H3,(H,39,42).

What are the key properties of N-[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]sulfonyl-3-(4-fluorophenyl)-1,2-oxazole-5-carboxamide?

N-[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]sulfonyl-3-(4-fluorophenyl)-1,2-oxazole-5-carboxamide has a molecular weight of 663.22 g/mol, XLogP of 7.04, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]sulfonyl-3-(4-fluorophenyl)-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 157029057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).