(3S)-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide

C25H29ClN4O5S — CID 125050297

IUPAC(3S)-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCCNc3ccnc4cc(Cl)ccc34)C2)cc1OC
InChIInChI=1S/C25H29ClN4O5S/c1-34-23-8-6-19(15-24(23)35-2)36(32,33)30-13-3-4-17(16-30)25(31)29-12-11-28-21-9-10-27-22-14-18(26)5-7-20(21)22/h5-10,14-15,17H,3-4,11-13,16H2,1-2H3,(H,27,28)(H,29,31)/t17-/m0/s1
InChIKeyUDTASZPLEKLUNT-KRWDZBQOSA-N
MW533.05 g/mol
LogP3.53
Rot. Bonds9

About (3S)-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide

(3S)-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide (PubChem CID 125050297) has the molecular formula C25H29ClN4O5S and a molecular weight of 533.05 g/mol. Its IUPAC name is (3S)-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide
PubChem CID125050297
Molecular FormulaC25H29ClN4O5S
Molecular Weight533.05 g/mol
Exact Mass532.15
IUPAC Name(3S)-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCCNc3ccnc4cc(Cl)ccc34)C2)cc1OC
InChIInChI=1S/C25H29ClN4O5S/c1-34-23-8-6-19(15-24(23)35-2)36(32,33)30-13-3-4-17(16-30)25(31)29-12-11-28-21-9-10-27-22-14-18(26)5-7-20(21)22/h5-10,14-15,17H,3-4,11-13,16H2,1-2H3,(H,27,28)(H,29,31)/t17-/m0/s1
InChIKeyUDTASZPLEKLUNT-KRWDZBQOSA-N
XLogP3.53
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.05
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3S)-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide with MolForge

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Related Compounds

(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-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-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-(2,5-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 100799897
1-(4-chlorophenyl)sulfonyl-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]piperidine-4-carboxamide
CID 100798913
(3R)-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-1-(2,5-dimethylphenyl)sulfonylpiperidine-3-carboxamide
CID 100779895
1-(4-bromophenyl)sulfonyl-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]piperidine-4-carboxamide
CID 100799006
1-(3,4-dimethoxyphenyl)sulfonyl-N-(2-hydroxyethyl)piperidine-3-carboxamide
CID 6490717
(3R)-1-(3,4-dimethoxyphenyl)sulfonyl-N-(3-hydroxypropyl)piperidine-3-carboxamide
CID 7453410

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of (3S)-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide (CID 125050297) is (3S)-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide is COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCCNc3ccnc4cc(Cl)ccc34)C2)cc1OC.
What is the InChIKey of (3S)-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide?
The InChIKey is UDTASZPLEKLUNT-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H29ClN4O5S/c1-34-23-8-6-19(15-24(23)35-2)36(32,33)30-13-3-4-17(16-30)25(31)29-12-11-28-21-9-10-27-22-14-18(26)5-7-20(21)22/h5-10,14-15,17H,3-4,11-13,16H2,1-2H3,(H,27,28)(H,29,31)/t17-/m0/s1.
What are the key properties of (3S)-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide?
(3S)-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide has a molecular weight of 533.05 g/mol, XLogP of 3.53, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 125050297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).