(3S)-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide

C26H31ClN4O5S — CID 125048226

IUPAC(3S)-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCCCNc3ccnc4cc(Cl)ccc34)C2)cc1OC
InChIInChI=1S/C26H31ClN4O5S/c1-35-24-9-7-20(16-25(24)36-2)37(33,34)31-14-3-5-18(17-31)26(32)30-12-4-11-28-22-10-13-29-23-15-19(27)6-8-21(22)23/h6-10,13,15-16,18H,3-5,11-12,14,17H2,1-2H3,(H,28,29)(H,30,32)/t18-/m0/s1
InChIKeyJEOLDSWGQQOVGC-SFHVURJKSA-N
MW547.08 g/mol
LogP3.92
Rot. Bonds10

About (3S)-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide

(3S)-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide (PubChem CID 125048226) has the molecular formula C26H31ClN4O5S and a molecular weight of 547.08 g/mol. Its IUPAC name is (3S)-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide
PubChem CID125048226
Molecular FormulaC26H31ClN4O5S
Molecular Weight547.08 g/mol
Exact Mass546.17
IUPAC Name(3S)-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCCCNc3ccnc4cc(Cl)ccc34)C2)cc1OC
InChIInChI=1S/C26H31ClN4O5S/c1-35-24-9-7-20(16-25(24)36-2)37(33,34)31-14-3-5-18(17-31)26(32)30-12-4-11-28-22-10-13-29-23-15-19(27)6-8-21(22)23/h6-10,13,15-16,18H,3-5,11-12,14,17H2,1-2H3,(H,28,29)(H,30,32)/t18-/m0/s1
InChIKeyJEOLDSWGQQOVGC-SFHVURJKSA-N
XLogP3.92
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.08
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3S)-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 125050297
1-(3-chloro-4-ethoxyphenyl)sulfonyl-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperidine-3-carboxamide
CID 133163531
1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperidine-4-carboxamide
CID 100800020
(3S)-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-1-methylsulfonylpiperidine-3-carboxamide
CID 125047802
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-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 125050828
(3R)-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-1-(2,5-dimethylphenyl)sulfonylpiperidine-3-carboxamide
CID 100779895
N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-1-(2,5-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 100799897
(3R)-1-[(4-chlorophenyl)methyl]-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperidine-3-carboxamide
CID 100777789
(3R)-1-(3,4-dimethoxyphenyl)sulfonyl-N-(3-hydroxypropyl)piperidine-3-carboxamide
CID 7453410
1-(4-chlorophenyl)sulfonyl-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]piperidine-4-carboxamide
CID 100798913
1-benzyl-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperidine-3-carboxamide
CID 133159185

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of (3S)-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide (CID 125048226) is (3S)-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide is COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCCCNc3ccnc4cc(Cl)ccc34)C2)cc1OC.
What is the InChIKey of (3S)-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide?
The InChIKey is JEOLDSWGQQOVGC-SFHVURJKSA-N. The full InChI is InChI=1S/C26H31ClN4O5S/c1-35-24-9-7-20(16-25(24)36-2)37(33,34)31-14-3-5-18(17-31)26(32)30-12-4-11-28-22-10-13-29-23-15-19(27)6-8-21(22)23/h6-10,13,15-16,18H,3-5,11-12,14,17H2,1-2H3,(H,28,29)(H,30,32)/t18-/m0/s1.
What are the key properties of (3S)-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide?
(3S)-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide has a molecular weight of 547.08 g/mol, XLogP of 3.92, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 125048226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).