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

C₃₂H₃₇ClN₄O₄S — CID 157029018

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

N-[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]sulfonyl-5-cyclopropyl-1,2-oxazole-3-carboxamide (PubChem CID 157029018) has the molecular formula C₃₂H₃₇ClN₄O₄S and a molecular weight of 609.19 g/mol. Its IUPAC name is N-[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]sulfonyl-5-cyclopropyl-1,2-oxazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]sulfonyl-5-cyclopropyl-1,2-oxazole-3-carboxamide
• PubChem CID: 157029018
• Molecular Formula: C₃₂H₃₇ClN₄O₄S
• Molecular Weight: 609.19 g/mol
• Exact Mass: 608.22
• IUPAC Name: N-[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]sulfonyl-5-cyclopropyl-1,2-oxazole-3-carboxamide
• SMILES: CC1(C)CCC(CN2CCN(c3ccc(S(=O)(=O)NC(=O)c4cc(C5CC5)on4)cc3)CC2)=C(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C32H37ClN4O4S/c1-32(2)14-13-24(28(20-32)22-5-7-25(33)8-6-22)21-36-15-17-37(18-16-36)26-9-11-27(12-10-26)42(39,40)35-31(38)29-19-30(41-34-29)23-3-4-23/h5-12,19,23H,3-4,13-18,20-21H2,1-2H3,(H,35,38)
• InChIKey: FHELRNDDDNPQBI-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 95.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.19
LogP ≤ 5	6.11
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-5-cyclopropyl-1,2-oxazole-3-carboxamide?

The IUPAC name of N-[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]sulfonyl-5-cyclopropyl-1,2-oxazole-3-carboxamide (CID 157029018) is N-[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]sulfonyl-5-cyclopropyl-1,2-oxazole-3-carboxamide.

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

The canonical SMILES for N-[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]sulfonyl-5-cyclopropyl-1,2-oxazole-3-carboxamide is CC1(C)CCC(CN2CCN(c3ccc(S(=O)(=O)NC(=O)c4cc(C5CC5)on4)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-5-cyclopropyl-1,2-oxazole-3-carboxamide?

The InChIKey is FHELRNDDDNPQBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37ClN4O4S/c1-32(2)14-13-24(28(20-32)22-5-7-25(33)8-6-22)21-36-15-17-37(18-16-36)26-9-11-27(12-10-26)42(39,40)35-31(38)29-19-30(41-34-29)23-3-4-23/h5-12,19,23H,3-4,13-18,20-21H2,1-2H3,(H,35,38).

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

N-[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]sulfonyl-5-cyclopropyl-1,2-oxazole-3-carboxamide has a molecular weight of 609.19 g/mol, XLogP of 6.11, 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-5-cyclopropyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 157029018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157029018 — identifiers, structure, computed properties (public domain)

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