N-[(1S)-1-cyclohexylethyl]-3-[[4-(2-methylsulfonylethyl)piperazin-1-yl]methyl]-2-phenylquinoline-4-carboxamide

C32H42N4O3S — CID 10303190

IUPACN-[(1S)-1-cyclohexylethyl]-3-[[4-(2-methylsulfonylethyl)piperazin-1-yl]methyl]-2-phenylquinoline-4-carboxamide
SMILESC[C@H](NC(=O)c1c(CN2CCN(CCS(C)(=O)=O)CC2)c(-c2ccccc2)nc2ccccc12)C1CCCCC1
InChIInChI=1S/C32H42N4O3S/c1-24(25-11-5-3-6-12-25)33-32(37)30-27-15-9-10-16-29(27)34-31(26-13-7-4-8-14-26)28(30)23-36-19-17-35(18-20-36)21-22-40(2,38)39/h4,7-10,13-16,24-25H,3,5-6,11-12,17-23H2,1-2H3,(H,33,37)/t24-/m0/s1
InChIKeyXFXRXEQWDAKGCT-DEOSSOPVSA-N
MW562.78 g/mol
LogP4.76
Rot. Bonds9

About N-[(1S)-1-cyclohexylethyl]-3-[[4-(2-methylsulfonylethyl)piperazin-1-yl]methyl]-2-phenylquinoline-4-carboxamide

N-[(1S)-1-cyclohexylethyl]-3-[[4-(2-methylsulfonylethyl)piperazin-1-yl]methyl]-2-phenylquinoline-4-carboxamide (PubChem CID 10303190) has the molecular formula C32H42N4O3S and a molecular weight of 562.78 g/mol. Its IUPAC name is N-[(1S)-1-cyclohexylethyl]-3-[[4-(2-methylsulfonylethyl)piperazin-1-yl]methyl]-2-phenylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-cyclohexylethyl]-3-[[4-(2-methylsulfonylethyl)piperazin-1-yl]methyl]-2-phenylquinoline-4-carboxamide
PubChem CID10303190
Molecular FormulaC32H42N4O3S
Molecular Weight562.78 g/mol
Exact Mass562.30
IUPAC NameN-[(1S)-1-cyclohexylethyl]-3-[[4-(2-methylsulfonylethyl)piperazin-1-yl]methyl]-2-phenylquinoline-4-carboxamide
SMILESC[C@H](NC(=O)c1c(CN2CCN(CCS(C)(=O)=O)CC2)c(-c2ccccc2)nc2ccccc12)C1CCCCC1
InChIInChI=1S/C32H42N4O3S/c1-24(25-11-5-3-6-12-25)33-32(37)30-27-15-9-10-16-29(27)34-31(26-13-7-4-8-14-26)28(30)23-36-19-17-35(18-20-36)21-22-40(2,38)39/h4,7-10,13-16,24-25H,3,5-6,11-12,17-23H2,1-2H3,(H,33,37)/t24-/m0/s1
InChIKeyXFXRXEQWDAKGCT-DEOSSOPVSA-N
XLogP4.76
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.78
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyclohexylethyl]-3-[[4-(2-methylsulfonylethyl)piperazin-1-yl]methyl]-2-phenylquinoline-4-carboxamide?
The IUPAC name of N-[(1S)-1-cyclohexylethyl]-3-[[4-(2-methylsulfonylethyl)piperazin-1-yl]methyl]-2-phenylquinoline-4-carboxamide (CID 10303190) is N-[(1S)-1-cyclohexylethyl]-3-[[4-(2-methylsulfonylethyl)piperazin-1-yl]methyl]-2-phenylquinoline-4-carboxamide.
What is the SMILES notation for N-[(1S)-1-cyclohexylethyl]-3-[[4-(2-methylsulfonylethyl)piperazin-1-yl]methyl]-2-phenylquinoline-4-carboxamide?
The canonical SMILES for N-[(1S)-1-cyclohexylethyl]-3-[[4-(2-methylsulfonylethyl)piperazin-1-yl]methyl]-2-phenylquinoline-4-carboxamide is C[C@H](NC(=O)c1c(CN2CCN(CCS(C)(=O)=O)CC2)c(-c2ccccc2)nc2ccccc12)C1CCCCC1.
What is the InChIKey of N-[(1S)-1-cyclohexylethyl]-3-[[4-(2-methylsulfonylethyl)piperazin-1-yl]methyl]-2-phenylquinoline-4-carboxamide?
The InChIKey is XFXRXEQWDAKGCT-DEOSSOPVSA-N. The full InChI is InChI=1S/C32H42N4O3S/c1-24(25-11-5-3-6-12-25)33-32(37)30-27-15-9-10-16-29(27)34-31(26-13-7-4-8-14-26)28(30)23-36-19-17-35(18-20-36)21-22-40(2,38)39/h4,7-10,13-16,24-25H,3,5-6,11-12,17-23H2,1-2H3,(H,33,37)/t24-/m0/s1.
What are the key properties of N-[(1S)-1-cyclohexylethyl]-3-[[4-(2-methylsulfonylethyl)piperazin-1-yl]methyl]-2-phenylquinoline-4-carboxamide?
N-[(1S)-1-cyclohexylethyl]-3-[[4-(2-methylsulfonylethyl)piperazin-1-yl]methyl]-2-phenylquinoline-4-carboxamide has a molecular weight of 562.78 g/mol, XLogP of 4.76, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyclohexylethyl]-3-[[4-(2-methylsulfonylethyl)piperazin-1-yl]methyl]-2-phenylquinoline-4-carboxamide is sourced from PubChem (CID 10303190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).