N-[4-[(7-chloroquinolin-4-yl)amino]butyl]-4-methylbenzenesulfonamide

C20H22ClN3O2S — CID 42743683

IUPACN-[4-[(7-chloroquinolin-4-yl)amino]butyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCCCNc2ccnc3cc(Cl)ccc23)cc1
InChIInChI=1S/C20H22ClN3O2S/c1-15-4-7-17(8-5-15)27(25,26)24-12-3-2-11-22-19-10-13-23-20-14-16(21)6-9-18(19)20/h4-10,13-14,24H,2-3,11-12H2,1H3,(H,22,23)
InChIKeyJMZDFJGVZJQFER-UHFFFAOYSA-N
MW403.94 g/mol
LogP4.37
Rot. Bonds8

About N-[4-[(7-chloroquinolin-4-yl)amino]butyl]-4-methylbenzenesulfonamide

N-[4-[(7-chloroquinolin-4-yl)amino]butyl]-4-methylbenzenesulfonamide (PubChem CID 42743683) has the molecular formula C20H22ClN3O2S and a molecular weight of 403.94 g/mol. Its IUPAC name is N-[4-[(7-chloroquinolin-4-yl)amino]butyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[(7-chloroquinolin-4-yl)amino]butyl]-4-methylbenzenesulfonamide
PubChem CID42743683
Molecular FormulaC20H22ClN3O2S
Molecular Weight403.94 g/mol
Exact Mass403.11
IUPAC NameN-[4-[(7-chloroquinolin-4-yl)amino]butyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCCCNc2ccnc3cc(Cl)ccc23)cc1
InChIInChI=1S/C20H22ClN3O2S/c1-15-4-7-17(8-5-15)27(25,26)24-12-3-2-11-22-19-10-13-23-20-14-16(21)6-9-18(19)20/h4-10,13-14,24H,2-3,11-12H2,1H3,(H,22,23)
InChIKeyJMZDFJGVZJQFER-UHFFFAOYSA-N
XLogP4.37
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.94
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(7-chloroquinolin-4-yl)amino]butyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[4-[(7-chloroquinolin-4-yl)amino]butyl]-4-methylbenzenesulfonamide (CID 42743683) is N-[4-[(7-chloroquinolin-4-yl)amino]butyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[4-[(7-chloroquinolin-4-yl)amino]butyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[4-[(7-chloroquinolin-4-yl)amino]butyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCCCCNc2ccnc3cc(Cl)ccc23)cc1.
What is the InChIKey of N-[4-[(7-chloroquinolin-4-yl)amino]butyl]-4-methylbenzenesulfonamide?
The InChIKey is JMZDFJGVZJQFER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O2S/c1-15-4-7-17(8-5-15)27(25,26)24-12-3-2-11-22-19-10-13-23-20-14-16(21)6-9-18(19)20/h4-10,13-14,24H,2-3,11-12H2,1H3,(H,22,23).
What are the key properties of N-[4-[(7-chloroquinolin-4-yl)amino]butyl]-4-methylbenzenesulfonamide?
N-[4-[(7-chloroquinolin-4-yl)amino]butyl]-4-methylbenzenesulfonamide has a molecular weight of 403.94 g/mol, XLogP of 4.37, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(7-chloroquinolin-4-yl)amino]butyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 42743683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).