ethyl-(4-nitrophenyl)sulfonylcarbamic acid

C9H10N2O6S — CID 175264245

IUPACethyl-(4-nitrophenyl)sulfonylcarbamic acid
SMILESCCN(C(=O)O)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H10N2O6S/c1-2-10(9(12)13)18(16,17)8-5-3-7(4-6-8)11(14)15/h3-6H,2H2,1H3,(H,12,13)
InChIKeyBFCBEECXDLQUQI-UHFFFAOYSA-N
MW274.25 g/mol
LogP1.28
Rot. Bonds4

About ethyl-(4-nitrophenyl)sulfonylcarbamic acid

ethyl-(4-nitrophenyl)sulfonylcarbamic acid (PubChem CID 175264245) has the molecular formula C9H10N2O6S and a molecular weight of 274.25 g/mol. Its IUPAC name is ethyl-(4-nitrophenyl)sulfonylcarbamic acid.

Molecular Properties

Compound Nameethyl-(4-nitrophenyl)sulfonylcarbamic acid
PubChem CID175264245
Molecular FormulaC9H10N2O6S
Molecular Weight274.25 g/mol
Exact Mass274.03
IUPAC Nameethyl-(4-nitrophenyl)sulfonylcarbamic acid
SMILESCCN(C(=O)O)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H10N2O6S/c1-2-10(9(12)13)18(16,17)8-5-3-7(4-6-8)11(14)15/h3-6H,2H2,1H3,(H,12,13)
InChIKeyBFCBEECXDLQUQI-UHFFFAOYSA-N
XLogP1.28
TPSA117.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.25
LogP ≤ 51.28
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'}

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Related Compounds

tert-butyl-(4-nitrophenyl)sulfonylcarbamic acid
CID 130408898
N-ethyl-4-nitro-N-phenylbenzenesulfonamide
CID 779735
(3S)-3-[methyl-(4-nitrophenyl)sulfonylamino]butanoic acid
CID 16731907
N-ethyl-4-nitro-N-pentan-3-ylbenzenesulfonamide
CID 142401985
N-ethyl-N-[4-(4-nitrophenyl)sulfonylphenyl]carbamate
CID 57356034
N-(2-aminoethyl)-N-ethyl-4-nitrobenzenesulfonamide
CID 165493951
6-[ethyl-(4-nitrophenyl)sulfonylamino]pyridine-2-carboxylic acid
CID 5263795
N-bromo-N-methyl-4-nitrobenzenesulfonamide
CID 134996291
N,N-diethyl-4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]benzenesulfonamide
CID 6372239
3-[carboxymethyl-(4-nitrophenyl)sulfonylamino]propanoic acid
CID 175653547
N-(2,6-dimethylphenyl)-N-ethyl-4-nitrobenzenesulfonamide
CID 100525104
N-(4-chlorophenyl)-N-ethyl-4-nitrobenzenesulfonamide
CID 86258856

Frequently Asked Questions

What is the IUPAC name of ethyl-(4-nitrophenyl)sulfonylcarbamic acid?
The IUPAC name of ethyl-(4-nitrophenyl)sulfonylcarbamic acid (CID 175264245) is ethyl-(4-nitrophenyl)sulfonylcarbamic acid.
What is the SMILES notation for ethyl-(4-nitrophenyl)sulfonylcarbamic acid?
The canonical SMILES for ethyl-(4-nitrophenyl)sulfonylcarbamic acid is CCN(C(=O)O)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl-(4-nitrophenyl)sulfonylcarbamic acid?
The InChIKey is BFCBEECXDLQUQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O6S/c1-2-10(9(12)13)18(16,17)8-5-3-7(4-6-8)11(14)15/h3-6H,2H2,1H3,(H,12,13).
What are the key properties of ethyl-(4-nitrophenyl)sulfonylcarbamic acid?
ethyl-(4-nitrophenyl)sulfonylcarbamic acid has a molecular weight of 274.25 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-(4-nitrophenyl)sulfonylcarbamic acid is sourced from PubChem (CID 175264245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).