N-[(Z)-(2-chloroquinolin-3-yl)methylideneamino]-4-[(N-methylsulfonylanilino)methyl]benzamide

C25H21ClN4O3S — CID 92648489

IUPACN-[(Z)-(2-chloroquinolin-3-yl)methylideneamino]-4-[(N-methylsulfonylanilino)methyl]benzamide
SMILESCS(=O)(=O)N(Cc1ccc(C(=O)N/N=C\c2cc3ccccc3nc2Cl)cc1)c1ccccc1
InChIInChI=1S/C25H21ClN4O3S/c1-34(32,33)30(22-8-3-2-4-9-22)17-18-11-13-19(14-12-18)25(31)29-27-16-21-15-20-7-5-6-10-23(20)28-24(21)26/h2-16H,17H2,1H3,(H,29,31)/b27-16-
InChIKeyKHSIHOJBQOMOCG-YUMHPJSZSA-N
MW492.99 g/mol
LogP4.62
Rot. Bonds7

About N-[(Z)-(2-chloroquinolin-3-yl)methylideneamino]-4-[(N-methylsulfonylanilino)methyl]benzamide

N-[(Z)-(2-chloroquinolin-3-yl)methylideneamino]-4-[(N-methylsulfonylanilino)methyl]benzamide (PubChem CID 92648489) has the molecular formula C25H21ClN4O3S and a molecular weight of 492.99 g/mol. Its IUPAC name is N-[(Z)-(2-chloroquinolin-3-yl)methylideneamino]-4-[(N-methylsulfonylanilino)methyl]benzamide.

Molecular Properties

Compound NameN-[(Z)-(2-chloroquinolin-3-yl)methylideneamino]-4-[(N-methylsulfonylanilino)methyl]benzamide
PubChem CID92648489
Molecular FormulaC25H21ClN4O3S
Molecular Weight492.99 g/mol
Exact Mass492.10
IUPAC NameN-[(Z)-(2-chloroquinolin-3-yl)methylideneamino]-4-[(N-methylsulfonylanilino)methyl]benzamide
SMILESCS(=O)(=O)N(Cc1ccc(C(=O)N/N=C\c2cc3ccccc3nc2Cl)cc1)c1ccccc1
InChIInChI=1S/C25H21ClN4O3S/c1-34(32,33)30(22-8-3-2-4-9-22)17-18-11-13-19(14-12-18)25(31)29-27-16-21-15-20-7-5-6-10-23(20)28-24(21)26/h2-16H,17H2,1H3,(H,29,31)/b27-16-
InChIKeyKHSIHOJBQOMOCG-YUMHPJSZSA-N
XLogP4.62
TPSA91.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.99
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[benzyl(methylsulfonyl)amino]-N-[(Z)-(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]benzamide
CID 94838497
4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(Z)-(2-fluorophenyl)methylideneamino]benzamide
CID 28588982
4-[benzyl(methylsulfonyl)amino]-N-[(E)-naphthalen-1-ylmethylideneamino]benzamide
CID 21212164
N-[(E)-(2-chlorophenyl)methylideneamino]-4-[(4-chlorophenyl)methyl-methylsulfonylamino]benzamide
CID 43879535
N-[(Z)-(2-chlorophenyl)methylideneamino]-4-[(4-chlorophenyl)methyl-methylsulfonylamino]benzamide
CID 28588974
N-[(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide
CID 1117095
N-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-[(N-methylsulfonylanilino)methyl]benzamide
CID 1270081
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino)-4-[(N-methylsulfonylanilino)methyl]benzamide
CID 4588330
N-[(Z)-(2-hydroxyphenyl)methylideneamino]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 137150848
4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[(Z)-naphthalen-1-ylmethylideneamino]benzamide
CID 28588326
N-[(Z)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-4-[(N-methylsulfonylanilino)methyl]benzamide
CID 94837705
N-[(2-chloroquinolin-3-yl)methylideneamino]-2-(2,6-dimethyl-N-methylsulfonylanilino)acetamide
CID 4664994

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(2-chloroquinolin-3-yl)methylideneamino]-4-[(N-methylsulfonylanilino)methyl]benzamide?
The IUPAC name of N-[(Z)-(2-chloroquinolin-3-yl)methylideneamino]-4-[(N-methylsulfonylanilino)methyl]benzamide (CID 92648489) is N-[(Z)-(2-chloroquinolin-3-yl)methylideneamino]-4-[(N-methylsulfonylanilino)methyl]benzamide.
What is the SMILES notation for N-[(Z)-(2-chloroquinolin-3-yl)methylideneamino]-4-[(N-methylsulfonylanilino)methyl]benzamide?
The canonical SMILES for N-[(Z)-(2-chloroquinolin-3-yl)methylideneamino]-4-[(N-methylsulfonylanilino)methyl]benzamide is CS(=O)(=O)N(Cc1ccc(C(=O)N/N=C\c2cc3ccccc3nc2Cl)cc1)c1ccccc1.
What is the InChIKey of N-[(Z)-(2-chloroquinolin-3-yl)methylideneamino]-4-[(N-methylsulfonylanilino)methyl]benzamide?
The InChIKey is KHSIHOJBQOMOCG-YUMHPJSZSA-N. The full InChI is InChI=1S/C25H21ClN4O3S/c1-34(32,33)30(22-8-3-2-4-9-22)17-18-11-13-19(14-12-18)25(31)29-27-16-21-15-20-7-5-6-10-23(20)28-24(21)26/h2-16H,17H2,1H3,(H,29,31)/b27-16-.
What are the key properties of N-[(Z)-(2-chloroquinolin-3-yl)methylideneamino]-4-[(N-methylsulfonylanilino)methyl]benzamide?
N-[(Z)-(2-chloroquinolin-3-yl)methylideneamino]-4-[(N-methylsulfonylanilino)methyl]benzamide has a molecular weight of 492.99 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(2-chloroquinolin-3-yl)methylideneamino]-4-[(N-methylsulfonylanilino)methyl]benzamide is sourced from PubChem (CID 92648489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).