N-butyl-6-(diethylsulfamoyl)-N-methyl-4-oxo-1-prop-2-enylquinoline-3-carboxamide

C22H31N3O4S — CID 20859403

IUPACN-butyl-6-(diethylsulfamoyl)-N-methyl-4-oxo-1-prop-2-enylquinoline-3-carboxamide
SMILESC=CCn1cc(C(=O)N(C)CCCC)c(=O)c2cc(S(=O)(=O)N(CC)CC)ccc21
InChIInChI=1S/C22H31N3O4S/c1-6-10-14-23(5)22(27)19-16-24(13-7-2)20-12-11-17(15-18(20)21(19)26)30(28,29)25(8-3)9-4/h7,11-12,15-16H,2,6,8-10,13-14H2,1,3-5H3
InChIKeyCKLCOMJUYSXXBZ-UHFFFAOYSA-N
MW433.57 g/mol
LogP3.09
Rot. Bonds10

About N-butyl-6-(diethylsulfamoyl)-N-methyl-4-oxo-1-prop-2-enylquinoline-3-carboxamide

N-butyl-6-(diethylsulfamoyl)-N-methyl-4-oxo-1-prop-2-enylquinoline-3-carboxamide (PubChem CID 20859403) has the molecular formula C22H31N3O4S and a molecular weight of 433.57 g/mol. Its IUPAC name is N-butyl-6-(diethylsulfamoyl)-N-methyl-4-oxo-1-prop-2-enylquinoline-3-carboxamide.

Molecular Properties

Compound NameN-butyl-6-(diethylsulfamoyl)-N-methyl-4-oxo-1-prop-2-enylquinoline-3-carboxamide
PubChem CID20859403
Molecular FormulaC22H31N3O4S
Molecular Weight433.57 g/mol
Exact Mass433.20
IUPAC NameN-butyl-6-(diethylsulfamoyl)-N-methyl-4-oxo-1-prop-2-enylquinoline-3-carboxamide
SMILESC=CCn1cc(C(=O)N(C)CCCC)c(=O)c2cc(S(=O)(=O)N(CC)CC)ccc21
InChIInChI=1S/C22H31N3O4S/c1-6-10-14-23(5)22(27)19-16-24(13-7-2)20-12-11-17(15-18(20)21(19)26)30(28,29)25(8-3)9-4/h7,11-12,15-16H,2,6,8-10,13-14H2,1,3-5H3
InChIKeyCKLCOMJUYSXXBZ-UHFFFAOYSA-N
XLogP3.09
TPSA79.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.57
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[bis(2-methylpropyl)amino]ethyl]-6-(diethylsulfamoyl)-4-oxo-1-prop-2-enylquinoline-3-carboxamide
CID 46255153
N-butyl-6-(diethylsulfamoyl)-1-methyl-4-oxoquinoline-3-carboxamide
CID 20859084
N-[2-(diethylamino)ethyl]-6-(dimethylsulfamoyl)-1-ethyl-4-oxoquinoline-3-carboxamide
CID 5308234
N-benzyl-6-(dimethylsulfamoyl)-1-ethyl-4-oxoquinoline-3-carboxamide
CID 20859222
5-(diethylsulfamoyl)-1-methylindole-3-carboxylic acid
CID 663444
2-[5-(diethylsulfamoyl)-2-oxo-1-pyridinyl]-N-prop-2-enylacetamide
CID 9399528
ethyl 6-chloro-4-oxo-1-prop-2-enylquinoline-3-carboxylate
CID 166001599
N-cyclopentyl-6-(diethylsulfamoyl)-1-methyl-4-oxoquinoline-3-carboxamide
CID 20859070
1-ethyl-N,N-dimethyl-3-(morpholine-4-carbonyl)-4-oxoquinoline-6-sulfonamide
CID 5309747
N-cycloheptyl-6-(diethylsulfamoyl)-1-methyl-4-oxoquinoline-3-carboxamide
CID 20859069
N-[(2-chlorophenyl)methyl]-6-(dimethylsulfamoyl)-1-ethyl-4-oxoquinoline-3-carboxamide
CID 6622234
6-(azepan-1-ylsulfonyl)-N-(2-methylcyclohexyl)-4-oxo-1-prop-2-enylquinoline-3-carboxamide
CID 20968772

Frequently Asked Questions

What is the IUPAC name of N-butyl-6-(diethylsulfamoyl)-N-methyl-4-oxo-1-prop-2-enylquinoline-3-carboxamide?
The IUPAC name of N-butyl-6-(diethylsulfamoyl)-N-methyl-4-oxo-1-prop-2-enylquinoline-3-carboxamide (CID 20859403) is N-butyl-6-(diethylsulfamoyl)-N-methyl-4-oxo-1-prop-2-enylquinoline-3-carboxamide.
What is the SMILES notation for N-butyl-6-(diethylsulfamoyl)-N-methyl-4-oxo-1-prop-2-enylquinoline-3-carboxamide?
The canonical SMILES for N-butyl-6-(diethylsulfamoyl)-N-methyl-4-oxo-1-prop-2-enylquinoline-3-carboxamide is C=CCn1cc(C(=O)N(C)CCCC)c(=O)c2cc(S(=O)(=O)N(CC)CC)ccc21.
What is the InChIKey of N-butyl-6-(diethylsulfamoyl)-N-methyl-4-oxo-1-prop-2-enylquinoline-3-carboxamide?
The InChIKey is CKLCOMJUYSXXBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O4S/c1-6-10-14-23(5)22(27)19-16-24(13-7-2)20-12-11-17(15-18(20)21(19)26)30(28,29)25(8-3)9-4/h7,11-12,15-16H,2,6,8-10,13-14H2,1,3-5H3.
What are the key properties of N-butyl-6-(diethylsulfamoyl)-N-methyl-4-oxo-1-prop-2-enylquinoline-3-carboxamide?
N-butyl-6-(diethylsulfamoyl)-N-methyl-4-oxo-1-prop-2-enylquinoline-3-carboxamide has a molecular weight of 433.57 g/mol, XLogP of 3.09, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-6-(diethylsulfamoyl)-N-methyl-4-oxo-1-prop-2-enylquinoline-3-carboxamide is sourced from PubChem (CID 20859403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).