N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-N-methylnaphthalene-2-sulfonamide

C23H22ClN3O2S — CID 42743697

IUPACN-[3-[(7-chloroquinolin-4-yl)amino]propyl]-N-methylnaphthalene-2-sulfonamide
SMILESCN(CCCNc1ccnc2cc(Cl)ccc12)S(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C23H22ClN3O2S/c1-27(30(28,29)20-9-7-17-5-2-3-6-18(17)15-20)14-4-12-25-22-11-13-26-23-16-19(24)8-10-21(22)23/h2-3,5-11,13,15-16H,4,12,14H2,1H3,(H,25,26)
InChIKeyPOARXXYBUYLHHF-UHFFFAOYSA-N
MW439.97 g/mol
LogP5.16
Rot. Bonds7

About N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-N-methylnaphthalene-2-sulfonamide

N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-N-methylnaphthalene-2-sulfonamide (PubChem CID 42743697) has the molecular formula C23H22ClN3O2S and a molecular weight of 439.97 g/mol. Its IUPAC name is N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-N-methylnaphthalene-2-sulfonamide.

Molecular Properties

Compound NameN-[3-[(7-chloroquinolin-4-yl)amino]propyl]-N-methylnaphthalene-2-sulfonamide
PubChem CID42743697
Molecular FormulaC23H22ClN3O2S
Molecular Weight439.97 g/mol
Exact Mass439.11
IUPAC NameN-[3-[(7-chloroquinolin-4-yl)amino]propyl]-N-methylnaphthalene-2-sulfonamide
SMILESCN(CCCNc1ccnc2cc(Cl)ccc12)S(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C23H22ClN3O2S/c1-27(30(28,29)20-9-7-17-5-2-3-6-18(17)15-20)14-4-12-25-22-11-13-26-23-16-19(24)8-10-21(22)23/h2-3,5-11,13,15-16H,4,12,14H2,1H3,(H,25,26)
InChIKeyPOARXXYBUYLHHF-UHFFFAOYSA-N
XLogP5.16
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.97
LogP ≤ 55.16
H-Bond Donors ≤ 51
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-[3-[(7-chloroquinolin-4-yl)amino]propyl]-N-methylnaphthalene-2-sulfonamide?
The IUPAC name of N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-N-methylnaphthalene-2-sulfonamide (CID 42743697) is N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-N-methylnaphthalene-2-sulfonamide.
What is the SMILES notation for N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-N-methylnaphthalene-2-sulfonamide?
The canonical SMILES for N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-N-methylnaphthalene-2-sulfonamide is CN(CCCNc1ccnc2cc(Cl)ccc12)S(=O)(=O)c1ccc2ccccc2c1.
What is the InChIKey of N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-N-methylnaphthalene-2-sulfonamide?
The InChIKey is POARXXYBUYLHHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O2S/c1-27(30(28,29)20-9-7-17-5-2-3-6-18(17)15-20)14-4-12-25-22-11-13-26-23-16-19(24)8-10-21(22)23/h2-3,5-11,13,15-16H,4,12,14H2,1H3,(H,25,26).
What are the key properties of N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-N-methylnaphthalene-2-sulfonamide?
N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-N-methylnaphthalene-2-sulfonamide has a molecular weight of 439.97 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-N-methylnaphthalene-2-sulfonamide is sourced from PubChem (CID 42743697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).