N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-1-(2,5-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide

C25H29ClN4O5S — CID 100799897

IUPACN-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-1-(2,5-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide
SMILESCOc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)NCCNc3ccnc4cc(Cl)ccc34)CC2)c1
InChIInChI=1S/C25H29ClN4O5S/c1-34-19-4-6-23(35-2)24(16-19)36(32,33)30-13-8-17(9-14-30)25(31)29-12-11-28-21-7-10-27-22-15-18(26)3-5-20(21)22/h3-7,10,15-17H,8-9,11-14H2,1-2H3,(H,27,28)(H,29,31)
InChIKeyMNCQBRNVXIGDPY-UHFFFAOYSA-N
MW533.05 g/mol
LogP3.53
Rot. Bonds9

About N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-1-(2,5-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide

N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-1-(2,5-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide (PubChem CID 100799897) has the molecular formula C25H29ClN4O5S and a molecular weight of 533.05 g/mol. Its IUPAC name is N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-1-(2,5-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-1-(2,5-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide
PubChem CID100799897
Molecular FormulaC25H29ClN4O5S
Molecular Weight533.05 g/mol
Exact Mass532.15
IUPAC NameN-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-1-(2,5-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide
SMILESCOc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)NCCNc3ccnc4cc(Cl)ccc34)CC2)c1
InChIInChI=1S/C25H29ClN4O5S/c1-34-19-4-6-23(35-2)24(16-19)36(32,33)30-13-8-17(9-14-30)25(31)29-12-11-28-21-7-10-27-22-15-18(26)3-5-20(21)22/h3-7,10,15-17H,8-9,11-14H2,1-2H3,(H,27,28)(H,29,31)
InChIKeyMNCQBRNVXIGDPY-UHFFFAOYSA-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 N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-1-(2,5-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide with MolForge

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Related Compounds

1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperidine-4-carboxamide
CID 100800020
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-(4-chlorophenyl)sulfonyl-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]piperidine-4-carboxamide
CID 100798913
(3S)-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 125050297
1-(4-bromophenyl)sulfonyl-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]piperidine-4-carboxamide
CID 100799006
(3S)-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 125048226
N-(2,5-dichlorophenyl)-1-(2,5-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 126326321
1-(2,5-dimethoxyphenyl)sulfonyl-N-pentylpiperidine-4-carboxamide
CID 113005630
(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
(3R)-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-1-(2,5-dimethylphenyl)sulfonylpiperidine-3-carboxamide
CID 100779895

Frequently Asked Questions

What is the IUPAC name of N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-1-(2,5-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-1-(2,5-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide (CID 100799897) is N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-1-(2,5-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-1-(2,5-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-1-(2,5-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide is COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)NCCNc3ccnc4cc(Cl)ccc34)CC2)c1.
What is the InChIKey of N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-1-(2,5-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide?
The InChIKey is MNCQBRNVXIGDPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN4O5S/c1-34-19-4-6-23(35-2)24(16-19)36(32,33)30-13-8-17(9-14-30)25(31)29-12-11-28-21-7-10-27-22-15-18(26)3-5-20(21)22/h3-7,10,15-17H,8-9,11-14H2,1-2H3,(H,27,28)(H,29,31).
What are the key properties of N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-1-(2,5-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide?
N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-1-(2,5-dimethoxyphenyl)sulfonylpiperidine-4-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 N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-1-(2,5-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 100799897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).