[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-methylquinoline-4-carboxylate

C21H20ClN3O5S — CID 4875039

IUPAC[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-methylquinoline-4-carboxylate
SMILESCc1cc(C(=O)OCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2Cl)c2ccccc2n1
InChIInChI=1S/C21H20ClN3O5S/c1-13-10-16(15-6-4-5-7-18(15)23-13)21(27)30-12-20(26)24-19-11-14(8-9-17(19)22)31(28,29)25(2)3/h4-11H,12H2,1-3H3,(H,24,26)
InChIKeyRFJVQBHDEWRYHE-UHFFFAOYSA-N
MW461.93 g/mol
LogP3.24
Rot. Bonds6

About [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-methylquinoline-4-carboxylate

[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-methylquinoline-4-carboxylate (PubChem CID 4875039) has the molecular formula C21H20ClN3O5S and a molecular weight of 461.93 g/mol. Its IUPAC name is [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-methylquinoline-4-carboxylate.

Molecular Properties

Compound Name[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-methylquinoline-4-carboxylate
PubChem CID4875039
Molecular FormulaC21H20ClN3O5S
Molecular Weight461.93 g/mol
Exact Mass461.08
IUPAC Name[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-methylquinoline-4-carboxylate
SMILESCc1cc(C(=O)OCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2Cl)c2ccccc2n1
InChIInChI=1S/C21H20ClN3O5S/c1-13-10-16(15-6-4-5-7-18(15)23-13)21(27)30-12-20(26)24-19-11-14(8-9-17(19)22)31(28,29)25(2)3/h4-11H,12H2,1-3H3,(H,24,26)
InChIKeyRFJVQBHDEWRYHE-UHFFFAOYSA-N
XLogP3.24
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.93
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2s)-1-Oxo-1-[(4-Sulfamoylphenyl)amino]propan-2-Yl (2s)-2-Methyl-1,2,3,4-Tetrahydroacridine-9-Carboxylate
CID 2307617
2-Oxo-2-[(4-Sulfamoylphenyl)amino]ethyl 7,8,9,10-Tetrahydro-6h-Cyclohepta[b]quinoline-11-Carboxylate
CID 4592055
[2-Oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 2-methylquinoline-4-carboxylate
CID 2080193
[2-[(9-Ethylcarbazol-3-yl)amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 2521855
[2-(3-Morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 3357104
[2-Oxo-2-(3-sulfamoylanilino)ethyl] 2-methylquinoline-4-carboxylate
CID 3417426
[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] quinoline-2-carboxylate
CID 3879562
[2-[(1,1-Dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(2-chlorophenyl)quinoline-4-carboxylate
CID 3920434
[2-[(1,1-Dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate
CID 3996045
2-Phenyl-4-quinolinecarboxylic acid [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] ester
CID 4057783
[2-[2-Chloro-5-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-(2-chlorophenyl)quinoline-4-carboxylate
CID 4328042
[2-[3-(Dimethylsulfamoyl)anilino]-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 4542778

Frequently Asked Questions

What is the IUPAC name of [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-methylquinoline-4-carboxylate?
The IUPAC name of [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-methylquinoline-4-carboxylate (CID 4875039) is [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-methylquinoline-4-carboxylate.
What is the SMILES notation for [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-methylquinoline-4-carboxylate?
The canonical SMILES for [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-methylquinoline-4-carboxylate is Cc1cc(C(=O)OCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2Cl)c2ccccc2n1.
What is the InChIKey of [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-methylquinoline-4-carboxylate?
The InChIKey is RFJVQBHDEWRYHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O5S/c1-13-10-16(15-6-4-5-7-18(15)23-13)21(27)30-12-20(26)24-19-11-14(8-9-17(19)22)31(28,29)25(2)3/h4-11H,12H2,1-3H3,(H,24,26).
What are the key properties of [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-methylquinoline-4-carboxylate?
[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-methylquinoline-4-carboxylate has a molecular weight of 461.93 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-methylquinoline-4-carboxylate is sourced from PubChem (CID 4875039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).