[2-(4-acetamidoanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate

C19H21N3O6S — CID 55927755

IUPAC[2-(4-acetamidoanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate
SMILESCC(=O)Nc1ccc(NC(=O)COC(=O)[C@H](C)NS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C19H21N3O6S/c1-13(22-29(26,27)17-6-4-3-5-7-17)19(25)28-12-18(24)21-16-10-8-15(9-11-16)20-14(2)23/h3-11,13,22H,12H2,1-2H3,(H,20,23)(H,21,24)/t13-/m0/s1
InChIKeyNHPKTWVNXRRUCF-ZDUSSCGKSA-N
MW419.46 g/mol
LogP1.49
Rot. Bonds8

About [2-(4-acetamidoanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate

[2-(4-acetamidoanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate (PubChem CID 55927755) has the molecular formula C19H21N3O6S and a molecular weight of 419.46 g/mol. Its IUPAC name is [2-(4-acetamidoanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate.

Molecular Properties

Compound Name[2-(4-acetamidoanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate
PubChem CID55927755
Molecular FormulaC19H21N3O6S
Molecular Weight419.46 g/mol
Exact Mass419.12
IUPAC Name[2-(4-acetamidoanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate
SMILESCC(=O)Nc1ccc(NC(=O)COC(=O)[C@H](C)NS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C19H21N3O6S/c1-13(22-29(26,27)17-6-4-3-5-7-17)19(25)28-12-18(24)21-16-10-8-15(9-11-16)20-14(2)23/h3-11,13,22H,12H2,1-2H3,(H,20,23)(H,21,24)/t13-/m0/s1
InChIKeyNHPKTWVNXRRUCF-ZDUSSCGKSA-N
XLogP1.49
TPSA130.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[[2-[(2S)-2-(benzenesulfonamido)propanoyl]oxyacetyl]amino]benzoate
CID 55937437
[2-(3-acetylanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate
CID 55928416
[2-(4-acetamidoanilino)-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]propanoate
CID 2551031
[2-(4-methyl-3-sulfamoylanilino)-2-oxoethyl] 2-(benzenesulfonamido)propanoate
CID 55365933
[2-oxo-2-(4-phenoxyanilino)ethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 55927905
butyl 4-[[2-[2-(benzenesulfonamido)propanoyloxy]acetyl]amino]benzoate
CID 55326461
N-(4-acetamidophenyl)-2-(benzenesulfonamido)propanamide
CID 4240198
[2-(4-methylanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate
CID 2606384
[2-(4-benzamidophenyl)-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate
CID 55927206
[2-oxo-2-(4-sulfamoylanilino)ethyl] 2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 55323630
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate
CID 55927313
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-(benzenesulfonamido)propanoate
CID 55326686

Frequently Asked Questions

What is the IUPAC name of [2-(4-acetamidoanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate?
The IUPAC name of [2-(4-acetamidoanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate (CID 55927755) is [2-(4-acetamidoanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate.
What is the SMILES notation for [2-(4-acetamidoanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate?
The canonical SMILES for [2-(4-acetamidoanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate is CC(=O)Nc1ccc(NC(=O)COC(=O)[C@H](C)NS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of [2-(4-acetamidoanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate?
The InChIKey is NHPKTWVNXRRUCF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H21N3O6S/c1-13(22-29(26,27)17-6-4-3-5-7-17)19(25)28-12-18(24)21-16-10-8-15(9-11-16)20-14(2)23/h3-11,13,22H,12H2,1-2H3,(H,20,23)(H,21,24)/t13-/m0/s1.
What are the key properties of [2-(4-acetamidoanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate?
[2-(4-acetamidoanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate has a molecular weight of 419.46 g/mol, XLogP of 1.49, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetamidoanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate is sourced from PubChem (CID 55927755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).