[2-(2-chloroanilino)-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate

C18H19ClN2O5S — CID 2098193

IUPAC[2-(2-chloroanilino)-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)Nc2ccccc2Cl)cc1
InChIInChI=1S/C18H19ClN2O5S/c1-13-6-8-14(9-7-13)27(24,25)20-11-10-18(23)26-12-17(22)21-16-5-3-2-4-15(16)19/h2-9,20H,10-12H2,1H3,(H,21,22)
InChIKeyYFFHJTRRILPTEA-UHFFFAOYSA-N
MW410.88 g/mol
LogP2.50
Rot. Bonds8

About [2-(2-chloroanilino)-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate

[2-(2-chloroanilino)-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate (PubChem CID 2098193) has the molecular formula C18H19ClN2O5S and a molecular weight of 410.88 g/mol. Its IUPAC name is [2-(2-chloroanilino)-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[2-(2-chloroanilino)-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate
PubChem CID2098193
Molecular FormulaC18H19ClN2O5S
Molecular Weight410.88 g/mol
Exact Mass410.07
IUPAC Name[2-(2-chloroanilino)-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)Nc2ccccc2Cl)cc1
InChIInChI=1S/C18H19ClN2O5S/c1-13-6-8-14(9-7-13)27(24,25)20-11-10-18(23)26-12-17(22)21-16-5-3-2-4-15(16)19/h2-9,20H,10-12H2,1H3,(H,21,22)
InChIKeyYFFHJTRRILPTEA-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

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CID 2602574
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CID 4151535
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CID 4414784
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CID 2083683
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CID 3344348
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CID 2097489
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CID 2498507
CID 2498507

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloroanilino)-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate?
The IUPAC name of [2-(2-chloroanilino)-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate (CID 2098193) is [2-(2-chloroanilino)-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for [2-(2-chloroanilino)-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate?
The canonical SMILES for [2-(2-chloroanilino)-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate is Cc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)Nc2ccccc2Cl)cc1.
What is the InChIKey of [2-(2-chloroanilino)-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate?
The InChIKey is YFFHJTRRILPTEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O5S/c1-13-6-8-14(9-7-13)27(24,25)20-11-10-18(23)26-12-17(22)21-16-5-3-2-4-15(16)19/h2-9,20H,10-12H2,1H3,(H,21,22).
What are the key properties of [2-(2-chloroanilino)-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate?
[2-(2-chloroanilino)-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]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-(2-chloroanilino)-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 2098193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).