4-ethylsulfonyl-2-[(2-methyl-3,5-dinitrobenzoyl)amino]butanoic acid

C14H17N3O9S — CID 108731649

IUPAC4-ethylsulfonyl-2-[(2-methyl-3,5-dinitrobenzoyl)amino]butanoic acid
SMILESCCS(=O)(=O)CCC(NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1C)C(=O)O
InChIInChI=1S/C14H17N3O9S/c1-3-27(25,26)5-4-11(14(19)20)15-13(18)10-6-9(16(21)22)7-12(8(10)2)17(23)24/h6-7,11H,3-5H2,1-2H3,(H,15,18)(H,19,20)
InChIKeyMWZONZCTLOJXQQ-UHFFFAOYSA-N
MW403.37 g/mol
LogP0.82
Rot. Bonds9

About 4-ethylsulfonyl-2-[(2-methyl-3,5-dinitrobenzoyl)amino]butanoic acid

4-ethylsulfonyl-2-[(2-methyl-3,5-dinitrobenzoyl)amino]butanoic acid (PubChem CID 108731649) has the molecular formula C14H17N3O9S and a molecular weight of 403.37 g/mol. Its IUPAC name is 4-ethylsulfonyl-2-[(2-methyl-3,5-dinitrobenzoyl)amino]butanoic acid.

Molecular Properties

Compound Name4-ethylsulfonyl-2-[(2-methyl-3,5-dinitrobenzoyl)amino]butanoic acid
PubChem CID108731649
Molecular FormulaC14H17N3O9S
Molecular Weight403.37 g/mol
Exact Mass403.07
IUPAC Name4-ethylsulfonyl-2-[(2-methyl-3,5-dinitrobenzoyl)amino]butanoic acid
SMILESCCS(=O)(=O)CCC(NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1C)C(=O)O
InChIInChI=1S/C14H17N3O9S/c1-3-27(25,26)5-4-11(14(19)20)15-13(18)10-6-9(16(21)22)7-12(8(10)2)17(23)24/h6-7,11H,3-5H2,1-2H3,(H,15,18)(H,19,20)
InChIKeyMWZONZCTLOJXQQ-UHFFFAOYSA-N
XLogP0.82
TPSA186.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.37
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

4-ethylsulfonyl-2-[(4-nitrobenzoyl)amino]butanoic acid
CID 108755125
N-(1-hydroxypropan-2-yl)-2-methyl-3,5-dinitrobenzamide
CID 78857037
(2S)-2-[(2,3-dichloro-5-nitrobenzoyl)amino]pentanoic acid
CID 107564256
(2S)-2-[(2,4-dinitrobenzoyl)amino]butanoic acid
CID 71384663
(2S)-2-[(2-bromo-5-nitrobenzoyl)amino]pentanoic acid
CID 107564729
N-heptyl-2-methyl-3,5-dinitrobenzamide
CID 3808618
2-methyl-3,5-dinitro-N-trimethylsilylbenzamide
CID 91697364
(2S)-2-[(2-fluoro-3-methyl-5-nitrobenzoyl)amino]-3-hydroxypropanoic acid
CID 103296976
N-[1-(4-methoxyphenyl)propyl]-2-methyl-3,5-dinitrobenzamide
CID 86978323
3-hydroxy-2-[(2-methyl-5-nitrobenzoyl)amino]propanoic acid
CID 61289814
2-benzamido-4-ethylsulfonylbutanoic acid
CID 108731663
4-hydroxy-2-[(2-methoxy-5-nitrobenzoyl)amino]butanoic acid
CID 61242378

Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfonyl-2-[(2-methyl-3,5-dinitrobenzoyl)amino]butanoic acid?
The IUPAC name of 4-ethylsulfonyl-2-[(2-methyl-3,5-dinitrobenzoyl)amino]butanoic acid (CID 108731649) is 4-ethylsulfonyl-2-[(2-methyl-3,5-dinitrobenzoyl)amino]butanoic acid.
What is the SMILES notation for 4-ethylsulfonyl-2-[(2-methyl-3,5-dinitrobenzoyl)amino]butanoic acid?
The canonical SMILES for 4-ethylsulfonyl-2-[(2-methyl-3,5-dinitrobenzoyl)amino]butanoic acid is CCS(=O)(=O)CCC(NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1C)C(=O)O.
What is the InChIKey of 4-ethylsulfonyl-2-[(2-methyl-3,5-dinitrobenzoyl)amino]butanoic acid?
The InChIKey is MWZONZCTLOJXQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O9S/c1-3-27(25,26)5-4-11(14(19)20)15-13(18)10-6-9(16(21)22)7-12(8(10)2)17(23)24/h6-7,11H,3-5H2,1-2H3,(H,15,18)(H,19,20).
What are the key properties of 4-ethylsulfonyl-2-[(2-methyl-3,5-dinitrobenzoyl)amino]butanoic acid?
4-ethylsulfonyl-2-[(2-methyl-3,5-dinitrobenzoyl)amino]butanoic acid has a molecular weight of 403.37 g/mol, XLogP of 0.82, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfonyl-2-[(2-methyl-3,5-dinitrobenzoyl)amino]butanoic acid is sourced from PubChem (CID 108731649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).