2-[ethyl-(3-nitrobenzoyl)amino]ethanesulfonic acid

C11H14N2O6S — CID 57188026

IUPAC2-[ethyl-(3-nitrobenzoyl)amino]ethanesulfonic acid
SMILESCCN(CCS(=O)(=O)O)C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H14N2O6S/c1-2-12(6-7-20(17,18)19)11(14)9-4-3-5-10(8-9)13(15)16/h3-5,8H,2,6-7H2,1H3,(H,17,18,19)
InChIKeyIQWHVBPSDVCJEN-UHFFFAOYSA-N
MW302.31 g/mol
LogP0.94
Rot. Bonds6

About 2-[ethyl-(3-nitrobenzoyl)amino]ethanesulfonic acid

2-[ethyl-(3-nitrobenzoyl)amino]ethanesulfonic acid (PubChem CID 57188026) has the molecular formula C11H14N2O6S and a molecular weight of 302.31 g/mol. Its IUPAC name is 2-[ethyl-(3-nitrobenzoyl)amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[ethyl-(3-nitrobenzoyl)amino]ethanesulfonic acid
PubChem CID57188026
Molecular FormulaC11H14N2O6S
Molecular Weight302.31 g/mol
Exact Mass302.06
IUPAC Name2-[ethyl-(3-nitrobenzoyl)amino]ethanesulfonic acid
SMILESCCN(CCS(=O)(=O)O)C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H14N2O6S/c1-2-12(6-7-20(17,18)19)11(14)9-4-3-5-10(8-9)13(15)16/h3-5,8H,2,6-7H2,1H3,(H,17,18,19)
InChIKeyIQWHVBPSDVCJEN-UHFFFAOYSA-N
XLogP0.94
TPSA117.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-3-nitro-N-prop-2-enylbenzamide
CID 84558938
2-[carboxymethyl-(3-nitrobenzoyl)amino]acetic acid
CID 63651373
N-hexadecyl-N-(hydroxymethyl)-3-nitrobenzamide
CID 57236294
N,N-bis(2-amino-2-oxoethyl)-3-nitrobenzamide
CID 20505193
N,N-bis(2-cyanoethyl)-3-nitrobenzamide
CID 2205161
N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-3-nitrobenzamide
CID 28546320
3-[carboxymethyl-(3-nitrobenzoyl)amino]propanoic acid
CID 82326044
N,N-diethyl-4-[(3-nitrophenyl)methyl]benzamide
CID 142891853
N-ethyl-N-[2-(4-methoxyanilino)-2-oxoethyl]-3-nitrobenzamide
CID 9094852
2-(dimethylamino)-1-(3-nitrophenyl)ethanone
CID 43219662
N-ethyl-4-nitro-N-propylbenzamide
CID 91720925
N-tert-butyl-3-nitrobenzohydrazide
CID 134113421

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-(3-nitrobenzoyl)amino]ethanesulfonic acid?
The IUPAC name of 2-[ethyl-(3-nitrobenzoyl)amino]ethanesulfonic acid (CID 57188026) is 2-[ethyl-(3-nitrobenzoyl)amino]ethanesulfonic acid.
What is the SMILES notation for 2-[ethyl-(3-nitrobenzoyl)amino]ethanesulfonic acid?
The canonical SMILES for 2-[ethyl-(3-nitrobenzoyl)amino]ethanesulfonic acid is CCN(CCS(=O)(=O)O)C(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[ethyl-(3-nitrobenzoyl)amino]ethanesulfonic acid?
The InChIKey is IQWHVBPSDVCJEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O6S/c1-2-12(6-7-20(17,18)19)11(14)9-4-3-5-10(8-9)13(15)16/h3-5,8H,2,6-7H2,1H3,(H,17,18,19).
What are the key properties of 2-[ethyl-(3-nitrobenzoyl)amino]ethanesulfonic acid?
2-[ethyl-(3-nitrobenzoyl)amino]ethanesulfonic acid has a molecular weight of 302.31 g/mol, XLogP of 0.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-(3-nitrobenzoyl)amino]ethanesulfonic acid is sourced from PubChem (CID 57188026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).