N-[(2-chlorophenyl)methyl]-6-(dimethylsulfamoyl)-1-ethyl-4-oxoquinoline-3-carboxamide

C21H22ClN3O4S — CID 6622234

IUPACN-[(2-chlorophenyl)methyl]-6-(dimethylsulfamoyl)-1-ethyl-4-oxoquinoline-3-carboxamide
SMILESCCn1cc(C(=O)NCc2ccccc2Cl)c(=O)c2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C21H22ClN3O4S/c1-4-25-13-17(21(27)23-12-14-7-5-6-8-18(14)22)20(26)16-11-15(9-10-19(16)25)30(28,29)24(2)3/h5-11,13H,4,12H2,1-3H3,(H,23,27)
InChIKeyWGHISDHXMYCAQD-UHFFFAOYSA-N
MW447.94 g/mol
LogP2.86
Rot. Bonds6

About N-[(2-chlorophenyl)methyl]-6-(dimethylsulfamoyl)-1-ethyl-4-oxoquinoline-3-carboxamide

N-[(2-chlorophenyl)methyl]-6-(dimethylsulfamoyl)-1-ethyl-4-oxoquinoline-3-carboxamide (PubChem CID 6622234) has the molecular formula C21H22ClN3O4S and a molecular weight of 447.94 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-6-(dimethylsulfamoyl)-1-ethyl-4-oxoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-6-(dimethylsulfamoyl)-1-ethyl-4-oxoquinoline-3-carboxamide
PubChem CID6622234
Molecular FormulaC21H22ClN3O4S
Molecular Weight447.94 g/mol
Exact Mass447.10
IUPAC NameN-[(2-chlorophenyl)methyl]-6-(dimethylsulfamoyl)-1-ethyl-4-oxoquinoline-3-carboxamide
SMILESCCn1cc(C(=O)NCc2ccccc2Cl)c(=O)c2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C21H22ClN3O4S/c1-4-25-13-17(21(27)23-12-14-7-5-6-8-18(14)22)20(26)16-11-15(9-10-19(16)25)30(28,29)24(2)3/h5-11,13H,4,12H2,1-3H3,(H,23,27)
InChIKeyWGHISDHXMYCAQD-UHFFFAOYSA-N
XLogP2.86
TPSA88.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.94
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-6-(dimethylsulfamoyl)-1-ethyl-4-oxoquinoline-3-carboxamide
CID 20859222
N-[2-(diethylamino)ethyl]-6-(dimethylsulfamoyl)-1-ethyl-4-oxoquinoline-3-carboxamide
CID 5308234
1-ethyl-N-[2-(N-ethylanilino)ethyl]-4-oxo-6-pyrrolidin-1-ylsulfonylquinoline-3-carboxamide
CID 20859261
3-(2,3-dihydroindole-1-carbonyl)-1-ethyl-N,N-dimethyl-4-oxoquinoline-6-sulfonamide
CID 126457207
N-(1,3-benzodioxol-5-ylmethyl)-6-[cyclohexyl(methyl)sulfamoyl]-1-ethyl-4-oxoquinoline-3-carboxamide
CID 20859318
1-ethyl-N,N-dimethyl-3-(morpholine-4-carbonyl)-4-oxoquinoline-6-sulfonamide
CID 5309747
6-chloro-1-ethyl-4-oxo-N-(pyridin-2-ylmethyl)quinoline-3-carboxamide
CID 30132214
2-chloro-5-(dimethylsulfamoyl)-N-[(2-methoxyphenyl)methyl]benzamide
CID 2713234
1-[(2-chlorophenyl)methyl]-N-[[4-(dimethylsulfamoyl)phenyl]methyl]-6-oxopyridine-3-carboxamide
CID 112842807
N-[2-[benzyl(propan-2-yl)amino]ethyl]-1-ethyl-4-oxo-6-pyrrolidin-1-ylsulfonylquinoline-3-carboxamide
CID 20859262
6-[cyclohexyl(methyl)sulfamoyl]-1-ethyl-N-(3-methoxypropyl)-4-oxoquinoline-3-carboxamide
CID 5307227
6-(azepan-1-ylsulfonyl)-N-[2-(cyclohexen-1-yl)ethyl]-1-ethyl-4-oxoquinoline-3-carboxamide
CID 20859308

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-6-(dimethylsulfamoyl)-1-ethyl-4-oxoquinoline-3-carboxamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-6-(dimethylsulfamoyl)-1-ethyl-4-oxoquinoline-3-carboxamide (CID 6622234) is N-[(2-chlorophenyl)methyl]-6-(dimethylsulfamoyl)-1-ethyl-4-oxoquinoline-3-carboxamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-6-(dimethylsulfamoyl)-1-ethyl-4-oxoquinoline-3-carboxamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-6-(dimethylsulfamoyl)-1-ethyl-4-oxoquinoline-3-carboxamide is CCn1cc(C(=O)NCc2ccccc2Cl)c(=O)c2cc(S(=O)(=O)N(C)C)ccc21.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-6-(dimethylsulfamoyl)-1-ethyl-4-oxoquinoline-3-carboxamide?
The InChIKey is WGHISDHXMYCAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O4S/c1-4-25-13-17(21(27)23-12-14-7-5-6-8-18(14)22)20(26)16-11-15(9-10-19(16)25)30(28,29)24(2)3/h5-11,13H,4,12H2,1-3H3,(H,23,27).
What are the key properties of N-[(2-chlorophenyl)methyl]-6-(dimethylsulfamoyl)-1-ethyl-4-oxoquinoline-3-carboxamide?
N-[(2-chlorophenyl)methyl]-6-(dimethylsulfamoyl)-1-ethyl-4-oxoquinoline-3-carboxamide has a molecular weight of 447.94 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-6-(dimethylsulfamoyl)-1-ethyl-4-oxoquinoline-3-carboxamide is sourced from PubChem (CID 6622234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).