N-[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]sulfonylquinoline-3-carboxamide

C35H37ClN4O3S — CID 162476584

IUPACN-[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]sulfonylquinoline-3-carboxamide
SMILESCC1(C)CCC(CN2CCN(c3ccc(S(=O)(=O)NC(=O)c4cnc5ccccc5c4)cc3)CC2)=C(c2ccc(Cl)cc2)C1
InChIInChI=1S/C35H37ClN4O3S/c1-35(2)16-15-27(32(22-35)25-7-9-29(36)10-8-25)24-39-17-19-40(20-18-39)30-11-13-31(14-12-30)44(42,43)38-34(41)28-21-26-5-3-4-6-33(26)37-23-28/h3-14,21,23H,15-20,22,24H2,1-2H3,(H,38,41)
InChIKeyAKALMEWFOUPLNX-UHFFFAOYSA-N
MW629.23 g/mol
LogP6.79
Rot. Bonds7

About N-[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]sulfonylquinoline-3-carboxamide

N-[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]sulfonylquinoline-3-carboxamide (PubChem CID 162476584) has the molecular formula C35H37ClN4O3S and a molecular weight of 629.23 g/mol. Its IUPAC name is N-[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]sulfonylquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]sulfonylquinoline-3-carboxamide
PubChem CID162476584
Molecular FormulaC35H37ClN4O3S
Molecular Weight629.23 g/mol
Exact Mass628.23
IUPAC NameN-[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]sulfonylquinoline-3-carboxamide
SMILESCC1(C)CCC(CN2CCN(c3ccc(S(=O)(=O)NC(=O)c4cnc5ccccc5c4)cc3)CC2)=C(c2ccc(Cl)cc2)C1
InChIInChI=1S/C35H37ClN4O3S/c1-35(2)16-15-27(32(22-35)25-7-9-29(36)10-8-25)24-39-17-19-40(20-18-39)30-11-13-31(14-12-30)44(42,43)38-34(41)28-21-26-5-3-4-6-33(26)37-23-28/h3-14,21,23H,15-20,22,24H2,1-2H3,(H,38,41)
InChIKeyAKALMEWFOUPLNX-UHFFFAOYSA-N
XLogP6.79
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.23
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
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
2-chloro-N-[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]sulfonyl-4-(ethylamino)-3-methyl-5-nitrobenzamide
CID 162476573
4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-methylsulfonylbenzamide
CID 135157296
4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-(4-fluoro-3-nitrophenyl)sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 141475771
4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-(4-morpholin-4-yl-3-nitrophenyl)sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 86267542
4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(2-methylpropylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 90281981
4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzenesulfinate
CID 166818013
4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(3S)-3-[(2-chlorophenyl)methyl]-5-nitro-3,4-dihydro-2H-chromen-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 158763842
4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-1-phenylsulfanyl-4-piperazin-1-ylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 170330197
4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(3S)-3-methyl-5-nitro-3,4-dihydro-2H-chromen-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 158802597
methyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-hydroxybenzoate
CID 170329367

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]sulfonylquinoline-3-carboxamide?
The IUPAC name of N-[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]sulfonylquinoline-3-carboxamide (CID 162476584) is N-[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]sulfonylquinoline-3-carboxamide.
What is the SMILES notation for N-[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]sulfonylquinoline-3-carboxamide?
The canonical SMILES for N-[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]sulfonylquinoline-3-carboxamide is CC1(C)CCC(CN2CCN(c3ccc(S(=O)(=O)NC(=O)c4cnc5ccccc5c4)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]sulfonylquinoline-3-carboxamide?
The InChIKey is AKALMEWFOUPLNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37ClN4O3S/c1-35(2)16-15-27(32(22-35)25-7-9-29(36)10-8-25)24-39-17-19-40(20-18-39)30-11-13-31(14-12-30)44(42,43)38-34(41)28-21-26-5-3-4-6-33(26)37-23-28/h3-14,21,23H,15-20,22,24H2,1-2H3,(H,38,41).
What are the key properties of N-[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]sulfonylquinoline-3-carboxamide?
N-[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]sulfonylquinoline-3-carboxamide has a molecular weight of 629.23 g/mol, XLogP of 6.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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]sulfonylquinoline-3-carboxamide is sourced from PubChem (CID 162476584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).