[2-(4-chloro-2-methylanilino)-2-oxoethyl] 3-(benzenesulfonamido)propanoate

C18H19ClN2O5S — CID 7909279

IUPAC[2-(4-chloro-2-methylanilino)-2-oxoethyl] 3-(benzenesulfonamido)propanoate
SMILESCc1cc(Cl)ccc1NC(=O)COC(=O)CCNS(=O)(=O)c1ccccc1
InChIInChI=1S/C18H19ClN2O5S/c1-13-11-14(19)7-8-16(13)21-17(22)12-26-18(23)9-10-20-27(24,25)15-5-3-2-4-6-15/h2-8,11,20H,9-10,12H2,1H3,(H,21,22)
InChIKeyHDCLFQNKEZCOGW-UHFFFAOYSA-N
MW410.88 g/mol
LogP2.50
Rot. Bonds8

About [2-(4-chloro-2-methylanilino)-2-oxoethyl] 3-(benzenesulfonamido)propanoate

[2-(4-chloro-2-methylanilino)-2-oxoethyl] 3-(benzenesulfonamido)propanoate (PubChem CID 7909279) has the molecular formula C18H19ClN2O5S and a molecular weight of 410.88 g/mol. Its IUPAC name is [2-(4-chloro-2-methylanilino)-2-oxoethyl] 3-(benzenesulfonamido)propanoate.

Molecular Properties

Compound Name[2-(4-chloro-2-methylanilino)-2-oxoethyl] 3-(benzenesulfonamido)propanoate
PubChem CID7909279
Molecular FormulaC18H19ClN2O5S
Molecular Weight410.88 g/mol
Exact Mass410.07
IUPAC Name[2-(4-chloro-2-methylanilino)-2-oxoethyl] 3-(benzenesulfonamido)propanoate
SMILESCc1cc(Cl)ccc1NC(=O)COC(=O)CCNS(=O)(=O)c1ccccc1
InChIInChI=1S/C18H19ClN2O5S/c1-13-11-14(19)7-8-16(13)21-17(22)12-26-18(23)9-10-20-27(24,25)15-5-3-2-4-6-15/h2-8,11,20H,9-10,12H2,1H3,(H,21,22)
InChIKeyHDCLFQNKEZCOGW-UHFFFAOYSA-N
XLogP2.50
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.88
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-Methylanilino)-2-oxoethyl] 3-[(2,6-dichlorophenyl)sulfonylamino]propanoate
CID 16340175
2-[(4-Chlorophenyl)sulfonyl-methylamino]acetic acid (2-anilino-2-oxoethyl) ester
CID 2363156
[2-(3-Chloroanilino)-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 2602574
[2-(Benzylamino)-2-oxoethyl] 3-[(4-acetamidophenyl)sulfonylamino]propanoate
CID 3344348
[2-(4-Acetamidoanilino)-2-oxoethyl] 3-[(2,6-dichlorophenyl)sulfonylamino]propanoate
CID 2498507
[2-[4-Chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-phenylpropanoate
CID 3565730
[2-(N-methylanilino)-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 7168457
[2-[5-(Dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 3-(benzenesulfonamido)propanoate
CID 16544268
[2-(2-Chloroanilino)-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 2098193
[2-[4-(Dimethylamino)anilino]-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 3923053
[1-(4-Methylanilino)-1-oxopropan-2-yl] 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 3998469
[2-[1-(4-Chlorophenyl)ethylamino]-2-oxoethyl] 3-[(4-acetamidophenyl)sulfonylamino]propanoate
CID 16274268

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-2-methylanilino)-2-oxoethyl] 3-(benzenesulfonamido)propanoate?
The IUPAC name of [2-(4-chloro-2-methylanilino)-2-oxoethyl] 3-(benzenesulfonamido)propanoate (CID 7909279) is [2-(4-chloro-2-methylanilino)-2-oxoethyl] 3-(benzenesulfonamido)propanoate.
What is the SMILES notation for [2-(4-chloro-2-methylanilino)-2-oxoethyl] 3-(benzenesulfonamido)propanoate?
The canonical SMILES for [2-(4-chloro-2-methylanilino)-2-oxoethyl] 3-(benzenesulfonamido)propanoate is Cc1cc(Cl)ccc1NC(=O)COC(=O)CCNS(=O)(=O)c1ccccc1.
What is the InChIKey of [2-(4-chloro-2-methylanilino)-2-oxoethyl] 3-(benzenesulfonamido)propanoate?
The InChIKey is HDCLFQNKEZCOGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O5S/c1-13-11-14(19)7-8-16(13)21-17(22)12-26-18(23)9-10-20-27(24,25)15-5-3-2-4-6-15/h2-8,11,20H,9-10,12H2,1H3,(H,21,22).
What are the key properties of [2-(4-chloro-2-methylanilino)-2-oxoethyl] 3-(benzenesulfonamido)propanoate?
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 3-(benzenesulfonamido)propanoate has a molecular weight of 410.88 g/mol, XLogP of 2.50, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-2-methylanilino)-2-oxoethyl] 3-(benzenesulfonamido)propanoate is sourced from PubChem (CID 7909279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).