[2-(4-chloroanilino)-2-oxoethyl] 3-(benzenesulfonamido)propanoate

C17H17ClN2O5S — CID 8574931

IUPAC[2-(4-chloroanilino)-2-oxoethyl] 3-(benzenesulfonamido)propanoate
SMILESO=C(COC(=O)CCNS(=O)(=O)c1ccccc1)Nc1ccc(Cl)cc1
InChIInChI=1S/C17H17ClN2O5S/c18-13-6-8-14(9-7-13)20-16(21)12-25-17(22)10-11-19-26(23,24)15-4-2-1-3-5-15/h1-9,19H,10-12H2,(H,20,21)
InChIKeyRUROHALBNILHRC-UHFFFAOYSA-N
MW396.85 g/mol
LogP2.19
Rot. Bonds8

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

[2-(4-chloroanilino)-2-oxoethyl] 3-(benzenesulfonamido)propanoate (PubChem CID 8574931) has the molecular formula C17H17ClN2O5S and a molecular weight of 396.85 g/mol. Its IUPAC name is [2-(4-chloroanilino)-2-oxoethyl] 3-(benzenesulfonamido)propanoate.

Molecular Properties

Compound Name[2-(4-chloroanilino)-2-oxoethyl] 3-(benzenesulfonamido)propanoate
PubChem CID8574931
Molecular FormulaC17H17ClN2O5S
Molecular Weight396.85 g/mol
Exact Mass396.05
IUPAC Name[2-(4-chloroanilino)-2-oxoethyl] 3-(benzenesulfonamido)propanoate
SMILESO=C(COC(=O)CCNS(=O)(=O)c1ccccc1)Nc1ccc(Cl)cc1
InChIInChI=1S/C17H17ClN2O5S/c18-13-6-8-14(9-7-13)20-16(21)12-25-17(22)10-11-19-26(23,24)15-4-2-1-3-5-15/h1-9,19H,10-12H2,(H,20,21)
InChIKeyRUROHALBNILHRC-UHFFFAOYSA-N
XLogP2.19
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.85
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(benzylamino)-2-oxoethyl] 3-[(4-chlorophenyl)sulfonylamino]propanoate
CID 4781337
(4-chlorophenyl)methyl 3-(benzenesulfonamido)propanoate
CID 7913012
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 3-[(4-acetamidophenyl)sulfonylamino]propanoate
CID 40855373
[2-(4-methylanilino)-2-oxoethyl] 3-[(2-chlorophenyl)sulfonylamino]propanoate
CID 7978236
[2-oxo-2-(2-phenylethylamino)ethyl] 3-(benzenesulfonamido)propanoate
CID 7913064
[2-(4-chloroanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfonylpropanoate
CID 17260548
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 7148813
propyl 3-[(4-chlorophenyl)sulfonylamino]propanoate
CID 43020880
3-(benzenesulfonamido)-N-[3-[(4-chlorophenyl)sulfamoyl]phenyl]propanamide
CID 55347189
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-[(4-chlorophenyl)sulfonylamino]propanoate
CID 7738856
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-[(3-chlorophenyl)sulfonylamino]propanoate
CID 41035913
3-[(4-chlorophenyl)sulfonylamino]-N-[4-(propylsulfamoyl)phenyl]propanamide
CID 17225792

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloroanilino)-2-oxoethyl] 3-(benzenesulfonamido)propanoate?
The IUPAC name of [2-(4-chloroanilino)-2-oxoethyl] 3-(benzenesulfonamido)propanoate (CID 8574931) is [2-(4-chloroanilino)-2-oxoethyl] 3-(benzenesulfonamido)propanoate.
What is the SMILES notation for [2-(4-chloroanilino)-2-oxoethyl] 3-(benzenesulfonamido)propanoate?
The canonical SMILES for [2-(4-chloroanilino)-2-oxoethyl] 3-(benzenesulfonamido)propanoate is O=C(COC(=O)CCNS(=O)(=O)c1ccccc1)Nc1ccc(Cl)cc1.
What is the InChIKey of [2-(4-chloroanilino)-2-oxoethyl] 3-(benzenesulfonamido)propanoate?
The InChIKey is RUROHALBNILHRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O5S/c18-13-6-8-14(9-7-13)20-16(21)12-25-17(22)10-11-19-26(23,24)15-4-2-1-3-5-15/h1-9,19H,10-12H2,(H,20,21).
What are the key properties of [2-(4-chloroanilino)-2-oxoethyl] 3-(benzenesulfonamido)propanoate?
[2-(4-chloroanilino)-2-oxoethyl] 3-(benzenesulfonamido)propanoate has a molecular weight of 396.85 g/mol, XLogP of 2.19, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloroanilino)-2-oxoethyl] 3-(benzenesulfonamido)propanoate is sourced from PubChem (CID 8574931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).