[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate

C18H19ClN2O5S — CID 8925331

IUPAC[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2ccc(C)c(Cl)c2)cc1
InChIInChI=1S/C18H19ClN2O5S/c1-12-3-7-15(8-4-12)27(24,25)20-10-18(23)26-11-17(22)21-14-6-5-13(2)16(19)9-14/h3-9,20H,10-11H2,1-2H3,(H,21,22)
InChIKeyJMRFBBJGZRTFMY-UHFFFAOYSA-N
MW410.88 g/mol
LogP2.42
Rot. Bonds7

About [2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate

[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate (PubChem CID 8925331) has the molecular formula C18H19ClN2O5S and a molecular weight of 410.88 g/mol. Its IUPAC name is [2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
PubChem CID8925331
Molecular FormulaC18H19ClN2O5S
Molecular Weight410.88 g/mol
Exact Mass410.07
IUPAC Name[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2ccc(C)c(Cl)c2)cc1
InChIInChI=1S/C18H19ClN2O5S/c1-12-3-7-15(8-4-12)27(24,25)20-10-18(23)26-11-17(22)21-14-6-5-13(2)16(19)9-14/h3-9,20H,10-11H2,1-2H3,(H,21,22)
InChIKeyJMRFBBJGZRTFMY-UHFFFAOYSA-N
XLogP2.42
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.88
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-methylanilino)-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7570245
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 2596364
[2-(3-acetamidoanilino)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 8924831
[2-(2,6-dichloroanilino)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 2596471
[2-(4-methylanilino)-2-oxoethyl] 2-[(2,5-dimethylphenyl)sulfonylamino]acetate
CID 8657494
[2-(3,4-difluoroanilino)-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7234598
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 7839568
N-(3-chloro-4-methylphenyl)-2-[(3,4-dimethylphenyl)sulfonylamino]acetamide
CID 112998194
[2-(3,5-dimethylanilino)-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7570249
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-[(4-fluorophenyl)sulfonylamino]acetate
CID 41350542
[2-(4-chloroanilino)-2-oxoethyl] 2-[(3,4-dichlorophenyl)sulfonylamino]acetate
CID 35986124
[2-(4-acetylanilino)-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7570282

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate?
The IUPAC name of [2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate (CID 8925331) is [2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate.
What is the SMILES notation for [2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate?
The canonical SMILES for [2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate is Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2ccc(C)c(Cl)c2)cc1.
What is the InChIKey of [2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate?
The InChIKey is JMRFBBJGZRTFMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O5S/c1-12-3-7-15(8-4-12)27(24,25)20-10-18(23)26-11-17(22)21-14-6-5-13(2)16(19)9-14/h3-9,20H,10-11H2,1-2H3,(H,21,22).
What are the key properties of [2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate?
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate has a molecular weight of 410.88 g/mol, XLogP of 2.42, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate is sourced from PubChem (CID 8925331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).