(3S)-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide

C25H29ClN4O4S — CID 125050828

IUPAC(3S)-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide
SMILESCOc1ccc(C)cc1S(=O)(=O)N1CCC[C@H](C(=O)NCCNc2ccnc3cc(Cl)ccc23)C1
InChIInChI=1S/C25H29ClN4O4S/c1-17-5-8-23(34-2)24(14-17)35(32,33)30-13-3-4-18(16-30)25(31)29-12-11-28-21-9-10-27-22-15-19(26)6-7-20(21)22/h5-10,14-15,18H,3-4,11-13,16H2,1-2H3,(H,27,28)(H,29,31)/t18-/m0/s1
InChIKeyZCJFRIIUCAJKSC-SFHVURJKSA-N
MW517.05 g/mol
LogP3.83
Rot. Bonds8

About (3S)-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide

(3S)-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide (PubChem CID 125050828) has the molecular formula C25H29ClN4O4S and a molecular weight of 517.05 g/mol. Its IUPAC name is (3S)-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide
PubChem CID125050828
Molecular FormulaC25H29ClN4O4S
Molecular Weight517.05 g/mol
Exact Mass516.16
IUPAC Name(3S)-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide
SMILESCOc1ccc(C)cc1S(=O)(=O)N1CCC[C@H](C(=O)NCCNc2ccnc3cc(Cl)ccc23)C1
InChIInChI=1S/C25H29ClN4O4S/c1-17-5-8-23(34-2)24(14-17)35(32,33)30-13-3-4-18(16-30)25(31)29-12-11-28-21-9-10-27-22-15-19(26)6-7-20(21)22/h5-10,14-15,18H,3-4,11-13,16H2,1-2H3,(H,27,28)(H,29,31)/t18-/m0/s1
InChIKeyZCJFRIIUCAJKSC-SFHVURJKSA-N
XLogP3.83
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.05
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 133159770
(3S)-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 125050297
(3R)-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-1-(2,5-dimethylphenyl)sulfonylpiperidine-3-carboxamide
CID 100779895
(3S)-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 125048226
N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-1-(2,5-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 100799897
(3S)-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-1-methylsulfonylpiperidine-3-carboxamide
CID 125047802
1-(3-chloro-4-ethoxyphenyl)sulfonyl-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperidine-3-carboxamide
CID 133163531
(3S)-N-(2-hydroxyethyl)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 40975755
1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperidine-4-carboxamide
CID 100800020
1-(4-chlorophenyl)sulfonyl-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]piperidine-4-carboxamide
CID 100798913
N-[(3,4-dimethoxyphenyl)methyl]-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 43872870
(3S)-N-[(3,4-dimethoxyphenyl)methyl]-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 28550070

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of (3S)-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide (CID 125050828) is (3S)-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide is COc1ccc(C)cc1S(=O)(=O)N1CCC[C@H](C(=O)NCCNc2ccnc3cc(Cl)ccc23)C1.
What is the InChIKey of (3S)-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide?
The InChIKey is ZCJFRIIUCAJKSC-SFHVURJKSA-N. The full InChI is InChI=1S/C25H29ClN4O4S/c1-17-5-8-23(34-2)24(14-17)35(32,33)30-13-3-4-18(16-30)25(31)29-12-11-28-21-9-10-27-22-15-19(26)6-7-20(21)22/h5-10,14-15,18H,3-4,11-13,16H2,1-2H3,(H,27,28)(H,29,31)/t18-/m0/s1.
What are the key properties of (3S)-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide?
(3S)-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide has a molecular weight of 517.05 g/mol, XLogP of 3.83, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 125050828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).