ethylcarbamoyl 3-nitrobenzenesulfonate

C9H10N2O6S — CID 175569373

IUPACethylcarbamoyl 3-nitrobenzenesulfonate
SMILESCCNC(=O)OS(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C9H10N2O6S/c1-2-10-9(12)17-18(15,16)8-5-3-4-7(6-8)11(13)14/h3-6H,2H2,1H3,(H,10,12)
InChIKeyPZYOJJNLTQQMIT-UHFFFAOYSA-N
MW274.25 g/mol
LogP1.03
Rot. Bonds4

About ethylcarbamoyl 3-nitrobenzenesulfonate

ethylcarbamoyl 3-nitrobenzenesulfonate (PubChem CID 175569373) has the molecular formula C9H10N2O6S and a molecular weight of 274.25 g/mol. Its IUPAC name is ethylcarbamoyl 3-nitrobenzenesulfonate.

Molecular Properties

Compound Nameethylcarbamoyl 3-nitrobenzenesulfonate
PubChem CID175569373
Molecular FormulaC9H10N2O6S
Molecular Weight274.25 g/mol
Exact Mass274.03
IUPAC Nameethylcarbamoyl 3-nitrobenzenesulfonate
SMILESCCNC(=O)OS(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C9H10N2O6S/c1-2-10-9(12)17-18(15,16)8-5-3-4-7(6-8)11(13)14/h3-6H,2H2,1H3,(H,10,12)
InChIKeyPZYOJJNLTQQMIT-UHFFFAOYSA-N
XLogP1.03
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.25
LogP ≤ 51.03
H-Bond Donors ≤ 51
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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(3-nitrophenyl) N-ethylcarbamate
CID 57143264
(3-nitrophenyl)sulfonyloxy 3-nitrobenzenesulfonate
CID 14245606
3-nitrobenzenesulfonic acid
CID 7387
azane;3-nitrobenzenesulfonic acid
CID 158094440
(4-ethylphenyl) 4-(3-nitrophenyl)sulfonyloxybenzoate
CID 16959285
[4-[[1-(ethylcarbamoyl)cyclohexyl]carbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 55967538
silver 3-nitrobenzenesulfonate
CID 139842266
2-methyl-2-(3-nitrophenyl)sulfonylpropanamide
CID 118665788
magnesium;hydride;3-nitrobenzenesulfonic acid
CID 175405525
sodium;hydride;3-nitrobenzenesulfonic acid
CID 173005538
N-butoxy-3-nitrobenzenesulfonamide
CID 5152388
phenacyl 3-nitrobenzenesulfonate
CID 71336544

Frequently Asked Questions

What is the IUPAC name of ethylcarbamoyl 3-nitrobenzenesulfonate?
The IUPAC name of ethylcarbamoyl 3-nitrobenzenesulfonate (CID 175569373) is ethylcarbamoyl 3-nitrobenzenesulfonate.
What is the SMILES notation for ethylcarbamoyl 3-nitrobenzenesulfonate?
The canonical SMILES for ethylcarbamoyl 3-nitrobenzenesulfonate is CCNC(=O)OS(=O)(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of ethylcarbamoyl 3-nitrobenzenesulfonate?
The InChIKey is PZYOJJNLTQQMIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O6S/c1-2-10-9(12)17-18(15,16)8-5-3-4-7(6-8)11(13)14/h3-6H,2H2,1H3,(H,10,12).
What are the key properties of ethylcarbamoyl 3-nitrobenzenesulfonate?
ethylcarbamoyl 3-nitrobenzenesulfonate has a molecular weight of 274.25 g/mol, XLogP of 1.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethylcarbamoyl 3-nitrobenzenesulfonate is sourced from PubChem (CID 175569373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).