(3R)-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-1-(2,5-dimethylphenyl)sulfonylpiperidine-3-carboxamide

C26H31ClN4O3S — CID 100779895

IUPAC(3R)-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-1-(2,5-dimethylphenyl)sulfonylpiperidine-3-carboxamide
SMILESCc1ccc(C)c(S(=O)(=O)N2CCC[C@@H](C(=O)NCCCNc3ccnc4cc(Cl)ccc34)C2)c1
InChIInChI=1S/C26H31ClN4O3S/c1-18-6-7-19(2)25(15-18)35(33,34)31-14-3-5-20(17-31)26(32)30-12-4-11-28-23-10-13-29-24-16-21(27)8-9-22(23)24/h6-10,13,15-16,20H,3-5,11-12,14,17H2,1-2H3,(H,28,29)(H,30,32)/t20-/m1/s1
InChIKeyYAXKZOLKNPVKFE-HXUWFJFHSA-N
MW515.08 g/mol
LogP4.52
Rot. Bonds8

About (3R)-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-1-(2,5-dimethylphenyl)sulfonylpiperidine-3-carboxamide

(3R)-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-1-(2,5-dimethylphenyl)sulfonylpiperidine-3-carboxamide (PubChem CID 100779895) has the molecular formula C26H31ClN4O3S and a molecular weight of 515.08 g/mol. Its IUPAC name is (3R)-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-1-(2,5-dimethylphenyl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-1-(2,5-dimethylphenyl)sulfonylpiperidine-3-carboxamide
PubChem CID100779895
Molecular FormulaC26H31ClN4O3S
Molecular Weight515.08 g/mol
Exact Mass514.18
IUPAC Name(3R)-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-1-(2,5-dimethylphenyl)sulfonylpiperidine-3-carboxamide
SMILESCc1ccc(C)c(S(=O)(=O)N2CCC[C@@H](C(=O)NCCCNc3ccnc4cc(Cl)ccc34)C2)c1
InChIInChI=1S/C26H31ClN4O3S/c1-18-6-7-19(2)25(15-18)35(33,34)31-14-3-5-20(17-31)26(32)30-12-4-11-28-23-10-13-29-24-16-21(27)8-9-22(23)24/h6-10,13,15-16,20H,3-5,11-12,14,17H2,1-2H3,(H,28,29)(H,30,32)/t20-/m1/s1
InChIKeyYAXKZOLKNPVKFE-HXUWFJFHSA-N
XLogP4.52
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.08
LogP ≤ 54.52
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

(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
(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
(3S)-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 125050297
1-benzyl-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperidine-3-carboxamide
CID 133159185
1-(2,5-dimethylphenyl)sulfonyl-N-pentylpiperidine-3-carboxamide
CID 133254995
(3R)-1-(2,5-dimethylphenyl)sulfonyl-N-propylpiperidine-3-carboxamide
CID 94381355
(3R)-N-(4-chloro-2-methylphenyl)-1-(2,5-dimethylphenyl)sulfonylpiperidine-3-carboxamide
CID 100780070
(3S)-1-(2,5-dimethylphenyl)sulfonyl-N-ethylpiperidine-3-carboxamide
CID 94764138

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-1-(2,5-dimethylphenyl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of (3R)-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-1-(2,5-dimethylphenyl)sulfonylpiperidine-3-carboxamide (CID 100779895) is (3R)-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-1-(2,5-dimethylphenyl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-1-(2,5-dimethylphenyl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3R)-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-1-(2,5-dimethylphenyl)sulfonylpiperidine-3-carboxamide is Cc1ccc(C)c(S(=O)(=O)N2CCC[C@@H](C(=O)NCCCNc3ccnc4cc(Cl)ccc34)C2)c1.
What is the InChIKey of (3R)-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-1-(2,5-dimethylphenyl)sulfonylpiperidine-3-carboxamide?
The InChIKey is YAXKZOLKNPVKFE-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H31ClN4O3S/c1-18-6-7-19(2)25(15-18)35(33,34)31-14-3-5-20(17-31)26(32)30-12-4-11-28-23-10-13-29-24-16-21(27)8-9-22(23)24/h6-10,13,15-16,20H,3-5,11-12,14,17H2,1-2H3,(H,28,29)(H,30,32)/t20-/m1/s1.
What are the key properties of (3R)-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-1-(2,5-dimethylphenyl)sulfonylpiperidine-3-carboxamide?
(3R)-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-1-(2,5-dimethylphenyl)sulfonylpiperidine-3-carboxamide has a molecular weight of 515.08 g/mol, XLogP of 4.52, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-1-(2,5-dimethylphenyl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 100779895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).