4-ethylsulfonyl-2-[(4-nitrobenzoyl)amino]butanoic acid

C13H16N2O7S — CID 108755125

IUPAC4-ethylsulfonyl-2-[(4-nitrobenzoyl)amino]butanoic acid
SMILESCCS(=O)(=O)CCC(NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C13H16N2O7S/c1-2-23(21,22)8-7-11(13(17)18)14-12(16)9-3-5-10(6-4-9)15(19)20/h3-6,11H,2,7-8H2,1H3,(H,14,16)(H,17,18)
InChIKeyUYLFFFYGTGWKCX-UHFFFAOYSA-N
MW344.35 g/mol
LogP0.60
Rot. Bonds8

About 4-ethylsulfonyl-2-[(4-nitrobenzoyl)amino]butanoic acid

4-ethylsulfonyl-2-[(4-nitrobenzoyl)amino]butanoic acid (PubChem CID 108755125) has the molecular formula C13H16N2O7S and a molecular weight of 344.35 g/mol. Its IUPAC name is 4-ethylsulfonyl-2-[(4-nitrobenzoyl)amino]butanoic acid.

Molecular Properties

Compound Name4-ethylsulfonyl-2-[(4-nitrobenzoyl)amino]butanoic acid
PubChem CID108755125
Molecular FormulaC13H16N2O7S
Molecular Weight344.35 g/mol
Exact Mass344.07
IUPAC Name4-ethylsulfonyl-2-[(4-nitrobenzoyl)amino]butanoic acid
SMILESCCS(=O)(=O)CCC(NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C13H16N2O7S/c1-2-23(21,22)8-7-11(13(17)18)14-12(16)9-3-5-10(6-4-9)15(19)20/h3-6,11H,2,7-8H2,1H3,(H,14,16)(H,17,18)
InChIKeyUYLFFFYGTGWKCX-UHFFFAOYSA-N
XLogP0.60
TPSA143.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.35
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-benzamido-4-ethylsulfonylbutanoic acid
CID 108731663
4-methylsulfanyl-2-[(4-nitrobenzoyl)amino]butanoic acid
CID 15564658
5-methoxy-2-[(4-nitrobenzoyl)amino]pentanoic acid
CID 81085680
4-methyl-2-[(4-nitrobenzoyl)amino]pentanoic acid
CID 16794620
2-[(4-ethoxybenzoyl)amino]-4-ethylsulfonylbutanoic acid
CID 108755160
4-ethylsulfonyl-2-[(2-methyl-3,5-dinitrobenzoyl)amino]butanoic acid
CID 108731649
N-(2-ethylsulfonylethyl)-4-nitrobenzamide
CID 51108652
2-[(4-ethoxycarbonyloxybenzoyl)amino]-4-ethylsulfonylbutanoic acid
CID 108755110
(2S)-3-(4-hydroxyphenyl)-2-[(4-nitrobenzoyl)amino]propanoic acid
CID 102317776
4-ethylsulfonyl-2-[(3-fluorobenzoyl)amino]butanoic acid
CID 108731666
ethyl 2-[(4-nitrobenzoyl)amino]-3-phenylpropanoate
CID 12607993
3-methyl-2-[(4-nitrobenzoyl)amino]butanoic acid
CID 3588676

Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfonyl-2-[(4-nitrobenzoyl)amino]butanoic acid?
The IUPAC name of 4-ethylsulfonyl-2-[(4-nitrobenzoyl)amino]butanoic acid (CID 108755125) is 4-ethylsulfonyl-2-[(4-nitrobenzoyl)amino]butanoic acid.
What is the SMILES notation for 4-ethylsulfonyl-2-[(4-nitrobenzoyl)amino]butanoic acid?
The canonical SMILES for 4-ethylsulfonyl-2-[(4-nitrobenzoyl)amino]butanoic acid is CCS(=O)(=O)CCC(NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O.
What is the InChIKey of 4-ethylsulfonyl-2-[(4-nitrobenzoyl)amino]butanoic acid?
The InChIKey is UYLFFFYGTGWKCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O7S/c1-2-23(21,22)8-7-11(13(17)18)14-12(16)9-3-5-10(6-4-9)15(19)20/h3-6,11H,2,7-8H2,1H3,(H,14,16)(H,17,18).
What are the key properties of 4-ethylsulfonyl-2-[(4-nitrobenzoyl)amino]butanoic acid?
4-ethylsulfonyl-2-[(4-nitrobenzoyl)amino]butanoic acid has a molecular weight of 344.35 g/mol, XLogP of 0.60, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfonyl-2-[(4-nitrobenzoyl)amino]butanoic acid is sourced from PubChem (CID 108755125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).