[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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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).