4-amino-N-[4-[(2S)-4-(cyclohexylmethyl)-2-methylpiperazine-1-carbonyl]phenyl]-2-quinolin-8-ylbenzenesulfonamide

C34H39N5O3S — CID 151122673

IUPAC4-amino-N-[4-[(2S)-4-(cyclohexylmethyl)-2-methylpiperazine-1-carbonyl]phenyl]-2-quinolin-8-ylbenzenesulfonamide
SMILESC[C@H]1CN(CC2CCCCC2)CCN1C(=O)c1ccc(NS(=O)(=O)c2ccc(N)cc2-c2cccc3cccnc23)cc1
InChIInChI=1S/C34H39N5O3S/c1-24-22-38(23-25-7-3-2-4-8-25)19-20-39(24)34(40)27-12-15-29(16-13-27)37-43(41,42)32-17-14-28(35)21-31(32)30-11-5-9-26-10-6-18-36-33(26)30/h5-6,9-18,21,24-25,37H,2-4,7-8,19-20,22-23,35H2,1H3/t24-/m0/s1
InChIKeyMSNCEDWKVFVXPB-DEOSSOPVSA-N
MW597.79 g/mol
LogP6.01
Rot. Bonds7

About 4-amino-N-[4-[(2S)-4-(cyclohexylmethyl)-2-methylpiperazine-1-carbonyl]phenyl]-2-quinolin-8-ylbenzenesulfonamide

4-amino-N-[4-[(2S)-4-(cyclohexylmethyl)-2-methylpiperazine-1-carbonyl]phenyl]-2-quinolin-8-ylbenzenesulfonamide (PubChem CID 151122673) has the molecular formula C34H39N5O3S and a molecular weight of 597.79 g/mol. Its IUPAC name is 4-amino-N-[4-[(2S)-4-(cyclohexylmethyl)-2-methylpiperazine-1-carbonyl]phenyl]-2-quinolin-8-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-amino-N-[4-[(2S)-4-(cyclohexylmethyl)-2-methylpiperazine-1-carbonyl]phenyl]-2-quinolin-8-ylbenzenesulfonamide
PubChem CID151122673
Molecular FormulaC34H39N5O3S
Molecular Weight597.79 g/mol
Exact Mass597.28
IUPAC Name4-amino-N-[4-[(2S)-4-(cyclohexylmethyl)-2-methylpiperazine-1-carbonyl]phenyl]-2-quinolin-8-ylbenzenesulfonamide
SMILESC[C@H]1CN(CC2CCCCC2)CCN1C(=O)c1ccc(NS(=O)(=O)c2ccc(N)cc2-c2cccc3cccnc23)cc1
InChIInChI=1S/C34H39N5O3S/c1-24-22-38(23-25-7-3-2-4-8-25)19-20-39(24)34(40)27-12-15-29(16-13-27)37-43(41,42)32-17-14-28(35)21-31(32)30-11-5-9-26-10-6-18-36-33(26)30/h5-6,9-18,21,24-25,37H,2-4,7-8,19-20,22-23,35H2,1H3/t24-/m0/s1
InChIKeyMSNCEDWKVFVXPB-DEOSSOPVSA-N
XLogP6.01
TPSA108.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.79
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-amino-N-[4-[(2S)-4-(cyclohexylmethyl)-2-methylpiperazine-1-carbonyl]phenyl]-2-quinolin-8-ylbenzenesulfonamide with MolForge

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Related Compounds

4-amino-N-[4-[(2R)-4-(cyclohexylmethyl)-2-methylpiperazine-1-carbonyl]phenyl]-2-quinolin-8-ylbenzenesulfonamide
CID 151122674
N-[4-[(2R)-4-(cyclohexylmethyl)-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 57410817
N-[4-[(2S)-4-[(3,5-difluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 57410689
4-amino-N-[4-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]phenyl]-2-quinolin-8-ylbenzenesulfonamide
CID 151820038
N-[4-[(2R)-2-methyl-4-[2-(3,4,5-trifluorophenyl)ethyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 70978677
bis(N-[4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide);sulfuric acid;trihydrate
CID 134693700
N-[4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide;sulfuric acid;hydrate
CID 171360792
N-[4-[(2R)-4-(3,4-dimethoxyphenyl)-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 174842433
4-amino-2-quinolin-8-yl-N-[4-[4-[1-(2,3,4-trifluorophenyl)ethyl]piperazine-1-carbonyl]phenyl]benzenesulfonamide
CID 151856740
N-[4-[4-(cyclohexylmethyl)piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide
CID 67505073
N-[4-[4-(cyclopentylmethyl)piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide
CID 59634857
N-[4-[4-[[(2S)-oxan-2-yl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 57410204

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[4-[(2S)-4-(cyclohexylmethyl)-2-methylpiperazine-1-carbonyl]phenyl]-2-quinolin-8-ylbenzenesulfonamide?
The IUPAC name of 4-amino-N-[4-[(2S)-4-(cyclohexylmethyl)-2-methylpiperazine-1-carbonyl]phenyl]-2-quinolin-8-ylbenzenesulfonamide (CID 151122673) is 4-amino-N-[4-[(2S)-4-(cyclohexylmethyl)-2-methylpiperazine-1-carbonyl]phenyl]-2-quinolin-8-ylbenzenesulfonamide.
What is the SMILES notation for 4-amino-N-[4-[(2S)-4-(cyclohexylmethyl)-2-methylpiperazine-1-carbonyl]phenyl]-2-quinolin-8-ylbenzenesulfonamide?
The canonical SMILES for 4-amino-N-[4-[(2S)-4-(cyclohexylmethyl)-2-methylpiperazine-1-carbonyl]phenyl]-2-quinolin-8-ylbenzenesulfonamide is C[C@H]1CN(CC2CCCCC2)CCN1C(=O)c1ccc(NS(=O)(=O)c2ccc(N)cc2-c2cccc3cccnc23)cc1.
What is the InChIKey of 4-amino-N-[4-[(2S)-4-(cyclohexylmethyl)-2-methylpiperazine-1-carbonyl]phenyl]-2-quinolin-8-ylbenzenesulfonamide?
The InChIKey is MSNCEDWKVFVXPB-DEOSSOPVSA-N. The full InChI is InChI=1S/C34H39N5O3S/c1-24-22-38(23-25-7-3-2-4-8-25)19-20-39(24)34(40)27-12-15-29(16-13-27)37-43(41,42)32-17-14-28(35)21-31(32)30-11-5-9-26-10-6-18-36-33(26)30/h5-6,9-18,21,24-25,37H,2-4,7-8,19-20,22-23,35H2,1H3/t24-/m0/s1.
What are the key properties of 4-amino-N-[4-[(2S)-4-(cyclohexylmethyl)-2-methylpiperazine-1-carbonyl]phenyl]-2-quinolin-8-ylbenzenesulfonamide?
4-amino-N-[4-[(2S)-4-(cyclohexylmethyl)-2-methylpiperazine-1-carbonyl]phenyl]-2-quinolin-8-ylbenzenesulfonamide has a molecular weight of 597.79 g/mol, XLogP of 6.01, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[4-[(2S)-4-(cyclohexylmethyl)-2-methylpiperazine-1-carbonyl]phenyl]-2-quinolin-8-ylbenzenesulfonamide is sourced from PubChem (CID 151122673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).