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

C19H25ClN4O3S — CID 125047802

IUPAC(3S)-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-1-methylsulfonylpiperidine-3-carboxamide
SMILESCS(=O)(=O)N1CCC[C@H](C(=O)NCCCNc2ccnc3cc(Cl)ccc23)C1
InChIInChI=1S/C19H25ClN4O3S/c1-28(26,27)24-11-2-4-14(13-24)19(25)23-9-3-8-21-17-7-10-22-18-12-15(20)5-6-16(17)18/h5-7,10,12,14H,2-4,8-9,11,13H2,1H3,(H,21,22)(H,23,25)/t14-/m0/s1
InChIKeyFHYZQRGURAVGEW-AWEZNQCLSA-N
MW424.95 g/mol
LogP2.48
Rot. Bonds7

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

(3S)-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-1-methylsulfonylpiperidine-3-carboxamide (PubChem CID 125047802) has the molecular formula C19H25ClN4O3S and a molecular weight of 424.95 g/mol. Its IUPAC name is (3S)-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-1-methylsulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-1-methylsulfonylpiperidine-3-carboxamide
PubChem CID125047802
Molecular FormulaC19H25ClN4O3S
Molecular Weight424.95 g/mol
Exact Mass424.13
IUPAC Name(3S)-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-1-methylsulfonylpiperidine-3-carboxamide
SMILESCS(=O)(=O)N1CCC[C@H](C(=O)NCCCNc2ccnc3cc(Cl)ccc23)C1
InChIInChI=1S/C19H25ClN4O3S/c1-28(26,27)24-11-2-4-14(13-24)19(25)23-9-3-8-21-17-7-10-22-18-12-15(20)5-6-16(17)18/h5-7,10,12,14H,2-4,8-9,11,13H2,1H3,(H,21,22)(H,23,25)/t14-/m0/s1
InChIKeyFHYZQRGURAVGEW-AWEZNQCLSA-N
XLogP2.48
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.95
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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
1-(3-chloro-4-ethoxyphenyl)sulfonyl-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperidine-3-carboxamide
CID 133163531
(3R)-1-[(4-chlorophenyl)methyl]-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperidine-3-carboxamide
CID 100777789
1-benzyl-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperidine-3-carboxamide
CID 133159185
(3S)-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 125050297
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
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-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-1-(2,5-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 100799897
1-(4-bromophenyl)sulfonyl-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]piperidine-4-carboxamide
CID 100799006

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-1-methylsulfonylpiperidine-3-carboxamide?
The IUPAC name of (3S)-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-1-methylsulfonylpiperidine-3-carboxamide (CID 125047802) is (3S)-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-1-methylsulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-1-methylsulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-1-methylsulfonylpiperidine-3-carboxamide is CS(=O)(=O)N1CCC[C@H](C(=O)NCCCNc2ccnc3cc(Cl)ccc23)C1.
What is the InChIKey of (3S)-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-1-methylsulfonylpiperidine-3-carboxamide?
The InChIKey is FHYZQRGURAVGEW-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H25ClN4O3S/c1-28(26,27)24-11-2-4-14(13-24)19(25)23-9-3-8-21-17-7-10-22-18-12-15(20)5-6-16(17)18/h5-7,10,12,14H,2-4,8-9,11,13H2,1H3,(H,21,22)(H,23,25)/t14-/m0/s1.
What are the key properties of (3S)-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-1-methylsulfonylpiperidine-3-carboxamide?
(3S)-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-1-methylsulfonylpiperidine-3-carboxamide has a molecular weight of 424.95 g/mol, XLogP of 2.48, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-1-methylsulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 125047802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).