N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-N-methylquinoline-8-sulfonamide

C22H21ClN4O2S — CID 42743692

IUPACN-[3-[(7-chloroquinolin-4-yl)amino]propyl]-N-methylquinoline-8-sulfonamide
SMILESCN(CCCNc1ccnc2cc(Cl)ccc12)S(=O)(=O)c1cccc2cccnc12
InChIInChI=1S/C22H21ClN4O2S/c1-27(30(28,29)21-7-2-5-16-6-3-11-26-22(16)21)14-4-12-24-19-10-13-25-20-15-17(23)8-9-18(19)20/h2-3,5-11,13,15H,4,12,14H2,1H3,(H,24,25)
InChIKeyXRPFLXMJIDCIGP-UHFFFAOYSA-N
MW440.96 g/mol
LogP4.56
Rot. Bonds7

About N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-N-methylquinoline-8-sulfonamide

N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-N-methylquinoline-8-sulfonamide (PubChem CID 42743692) has the molecular formula C22H21ClN4O2S and a molecular weight of 440.96 g/mol. Its IUPAC name is N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-N-methylquinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[3-[(7-chloroquinolin-4-yl)amino]propyl]-N-methylquinoline-8-sulfonamide
PubChem CID42743692
Molecular FormulaC22H21ClN4O2S
Molecular Weight440.96 g/mol
Exact Mass440.11
IUPAC NameN-[3-[(7-chloroquinolin-4-yl)amino]propyl]-N-methylquinoline-8-sulfonamide
SMILESCN(CCCNc1ccnc2cc(Cl)ccc12)S(=O)(=O)c1cccc2cccnc12
InChIInChI=1S/C22H21ClN4O2S/c1-27(30(28,29)21-7-2-5-16-6-3-11-26-22(16)21)14-4-12-24-19-10-13-25-20-15-17(23)8-9-18(19)20/h2-3,5-11,13,15H,4,12,14H2,1H3,(H,24,25)
InChIKeyXRPFLXMJIDCIGP-UHFFFAOYSA-N
XLogP4.56
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.96
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[3-[(7-chloroquinolin-4-yl)amino]propyl]-N-methylquinoline-8-sulfonamide?
The IUPAC name of N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-N-methylquinoline-8-sulfonamide (CID 42743692) is N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-N-methylquinoline-8-sulfonamide.
What is the SMILES notation for N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-N-methylquinoline-8-sulfonamide?
The canonical SMILES for N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-N-methylquinoline-8-sulfonamide is CN(CCCNc1ccnc2cc(Cl)ccc12)S(=O)(=O)c1cccc2cccnc12.
What is the InChIKey of N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-N-methylquinoline-8-sulfonamide?
The InChIKey is XRPFLXMJIDCIGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O2S/c1-27(30(28,29)21-7-2-5-16-6-3-11-26-22(16)21)14-4-12-24-19-10-13-25-20-15-17(23)8-9-18(19)20/h2-3,5-11,13,15H,4,12,14H2,1H3,(H,24,25).
What are the key properties of N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-N-methylquinoline-8-sulfonamide?
N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-N-methylquinoline-8-sulfonamide has a molecular weight of 440.96 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-N-methylquinoline-8-sulfonamide is sourced from PubChem (CID 42743692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).