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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

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]sulfonyl-3-(4-fluorophenyl)-1,2-oxazole-5-carboxamide
SMILESCC1(C)CCC(CN2CCN(c3ccc(S(=O)(=O)NC(=O)c4cc(-c5ccc(F)cc5)no4)cc3)CC2)=C(c2ccc(Cl)cc2)C1
InChIInChI=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)
InChIKeyKYGLPYDFHFXIEW-UHFFFAOYSA-N
MW663.22 g/mol
LogP7.04
Rot. Bonds8

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 NameN-[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 CID157029057
Molecular FormulaC35H36ClFN4O4S
Molecular Weight663.22 g/mol
Exact Mass662.21
IUPAC NameN-[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]sulfonyl-3-(4-fluorophenyl)-1,2-oxazole-5-carboxamide
SMILESCC1(C)CCC(CN2CCN(c3ccc(S(=O)(=O)NC(=O)c4cc(-c5ccc(F)cc5)no4)cc3)CC2)=C(c2ccc(Cl)cc2)C1
InChIInChI=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)
InChIKeyKYGLPYDFHFXIEW-UHFFFAOYSA-N
XLogP7.04
TPSA95.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.22
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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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).

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