3-(1-ethylsulfonylpropan-2-ylcarbamoyl)-5-nitrobenzoic acid

C13H16N2O7S — CID 119185338

IUPAC3-(1-ethylsulfonylpropan-2-ylcarbamoyl)-5-nitrobenzoic acid
SMILESCCS(=O)(=O)CC(C)NC(=O)c1cc(C(=O)O)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H16N2O7S/c1-3-23(21,22)7-8(2)14-12(16)9-4-10(13(17)18)6-11(5-9)15(19)20/h4-6,8H,3,7H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyFNMMLEYQSWYYRP-UHFFFAOYSA-N
MW344.35 g/mol
LogP0.85
Rot. Bonds7

About 3-(1-ethylsulfonylpropan-2-ylcarbamoyl)-5-nitrobenzoic acid

3-(1-ethylsulfonylpropan-2-ylcarbamoyl)-5-nitrobenzoic acid (PubChem CID 119185338) has the molecular formula C13H16N2O7S and a molecular weight of 344.35 g/mol. Its IUPAC name is 3-(1-ethylsulfonylpropan-2-ylcarbamoyl)-5-nitrobenzoic acid.

Molecular Properties

Compound Name3-(1-ethylsulfonylpropan-2-ylcarbamoyl)-5-nitrobenzoic acid
PubChem CID119185338
Molecular FormulaC13H16N2O7S
Molecular Weight344.35 g/mol
Exact Mass344.07
IUPAC Name3-(1-ethylsulfonylpropan-2-ylcarbamoyl)-5-nitrobenzoic acid
SMILESCCS(=O)(=O)CC(C)NC(=O)c1cc(C(=O)O)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H16N2O7S/c1-3-23(21,22)7-8(2)14-12(16)9-4-10(13(17)18)6-11(5-9)15(19)20/h4-6,8H,3,7H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyFNMMLEYQSWYYRP-UHFFFAOYSA-N
XLogP0.85
TPSA143.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.35
LogP ≤ 50.85
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

N-butan-2-yl-3-nitro-5-sulfamoylbenzamide
CID 65373821
N-(4-methylpentan-2-yl)-3,5-dinitrobenzamide
CID 86117687
3-(2-hydroxypropylcarbamoyl)-5-nitrobenzoic acid
CID 22754121
3,5-dinitro-N-[(2R)-1-phenylpropan-2-yl]benzamide
CID 14747473
N-[4-(butan-2-ylcarbamoyl)phenyl]-3,5-dinitrobenzamide
CID 17201208
N-[(2R)-1-hydroxypropan-2-yl]-3-methyl-5-nitrobenzamide
CID 113396279
methyl 3-[[(2S)-1-methoxypropan-2-yl]carbamoyl]-5-nitrobenzoate
CID 883976
3-[1-(2-ethyl-1,3-thiazol-4-yl)ethylcarbamoyl]-5-nitrobenzoic acid
CID 119185008
3-chloro-N-(5-hydroxypentan-2-yl)-5-nitrobenzamide
CID 81002754
5-[(3-carboxy-5-nitrobenzoyl)amino]benzene-1,3-dicarboxylic acid
CID 177101817
2-[(3,5-dinitrobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 14178524
3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]-5-nitrobenzoic acid
CID 22749357

Frequently Asked Questions

What is the IUPAC name of 3-(1-ethylsulfonylpropan-2-ylcarbamoyl)-5-nitrobenzoic acid?
The IUPAC name of 3-(1-ethylsulfonylpropan-2-ylcarbamoyl)-5-nitrobenzoic acid (CID 119185338) is 3-(1-ethylsulfonylpropan-2-ylcarbamoyl)-5-nitrobenzoic acid.
What is the SMILES notation for 3-(1-ethylsulfonylpropan-2-ylcarbamoyl)-5-nitrobenzoic acid?
The canonical SMILES for 3-(1-ethylsulfonylpropan-2-ylcarbamoyl)-5-nitrobenzoic acid is CCS(=O)(=O)CC(C)NC(=O)c1cc(C(=O)O)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-(1-ethylsulfonylpropan-2-ylcarbamoyl)-5-nitrobenzoic acid?
The InChIKey is FNMMLEYQSWYYRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O7S/c1-3-23(21,22)7-8(2)14-12(16)9-4-10(13(17)18)6-11(5-9)15(19)20/h4-6,8H,3,7H2,1-2H3,(H,14,16)(H,17,18).
What are the key properties of 3-(1-ethylsulfonylpropan-2-ylcarbamoyl)-5-nitrobenzoic acid?
3-(1-ethylsulfonylpropan-2-ylcarbamoyl)-5-nitrobenzoic acid has a molecular weight of 344.35 g/mol, XLogP of 0.85, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethylsulfonylpropan-2-ylcarbamoyl)-5-nitrobenzoic acid is sourced from PubChem (CID 119185338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).