[2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-(cyclopropylsulfamoyl)benzoate

C19H19ClN2O5S — CID 46818612

IUPAC[2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-(cyclopropylsulfamoyl)benzoate
SMILESCc1c(Cl)cccc1NC(=O)COC(=O)c1ccc(S(=O)(=O)NC2CC2)cc1
InChIInChI=1S/C19H19ClN2O5S/c1-12-16(20)3-2-4-17(12)21-18(23)11-27-19(24)13-5-9-15(10-6-13)28(25,26)22-14-7-8-14/h2-6,9-10,14,22H,7-8,11H2,1H3,(H,21,23)
InChIKeyYVNOQDROWRFSQZ-UHFFFAOYSA-N
MW422.89 g/mol
LogP2.88
Rot. Bonds7

About [2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-(cyclopropylsulfamoyl)benzoate

[2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-(cyclopropylsulfamoyl)benzoate (PubChem CID 46818612) has the molecular formula C19H19ClN2O5S and a molecular weight of 422.89 g/mol. Its IUPAC name is [2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-(cyclopropylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-(cyclopropylsulfamoyl)benzoate
PubChem CID46818612
Molecular FormulaC19H19ClN2O5S
Molecular Weight422.89 g/mol
Exact Mass422.07
IUPAC Name[2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-(cyclopropylsulfamoyl)benzoate
SMILESCc1c(Cl)cccc1NC(=O)COC(=O)c1ccc(S(=O)(=O)NC2CC2)cc1
InChIInChI=1S/C19H19ClN2O5S/c1-12-16(20)3-2-4-17(12)21-18(23)11-27-19(24)13-5-9-15(10-6-13)28(25,26)22-14-7-8-14/h2-6,9-10,14,22H,7-8,11H2,1H3,(H,21,23)
InChIKeyYVNOQDROWRFSQZ-UHFFFAOYSA-N
XLogP2.88
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.89
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-aminobenzoate
CID 7781202
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-fluorobenzoate
CID 725032
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204311
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(prop-2-ynylsulfamoyl)benzoate
CID 38851731
[2-(2,3-dimethylanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 2557091
[2-(4-methylphenyl)-2-oxoethyl] 4-(cyclopropylsulfamoyl)benzoate
CID 55380270
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-fluorobenzoate
CID 725041
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 4-(cyclopropylsulfamoyl)benzoate
CID 46818823
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 3-(cyclopropylsulfamoyl)benzoate
CID 46809010
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate
CID 29141441
[2-(2,3-dichloroanilino)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 2603661
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate
CID 55998208

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-(cyclopropylsulfamoyl)benzoate?
The IUPAC name of [2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-(cyclopropylsulfamoyl)benzoate (CID 46818612) is [2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-(cyclopropylsulfamoyl)benzoate.
What is the SMILES notation for [2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-(cyclopropylsulfamoyl)benzoate?
The canonical SMILES for [2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-(cyclopropylsulfamoyl)benzoate is Cc1c(Cl)cccc1NC(=O)COC(=O)c1ccc(S(=O)(=O)NC2CC2)cc1.
What is the InChIKey of [2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-(cyclopropylsulfamoyl)benzoate?
The InChIKey is YVNOQDROWRFSQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O5S/c1-12-16(20)3-2-4-17(12)21-18(23)11-27-19(24)13-5-9-15(10-6-13)28(25,26)22-14-7-8-14/h2-6,9-10,14,22H,7-8,11H2,1H3,(H,21,23).
What are the key properties of [2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-(cyclopropylsulfamoyl)benzoate?
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-(cyclopropylsulfamoyl)benzoate has a molecular weight of 422.89 g/mol, XLogP of 2.88, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-(cyclopropylsulfamoyl)benzoate is sourced from PubChem (CID 46818612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).