(3-nitrophenyl)methyl 2-(benzenesulfonamido)acetate

C15H14N2O6S — CID 1310371

IUPAC(3-nitrophenyl)methyl 2-(benzenesulfonamido)acetate
SMILESO=C(CNS(=O)(=O)c1ccccc1)OCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H14N2O6S/c18-15(10-16-24(21,22)14-7-2-1-3-8-14)23-11-12-5-4-6-13(9-12)17(19)20/h1-9,16H,10-11H2
InChIKeyZSFXJNZYJFDAKR-UHFFFAOYSA-N
MW350.35 g/mol
LogP1.62
Rot. Bonds7

About (3-nitrophenyl)methyl 2-(benzenesulfonamido)acetate

(3-nitrophenyl)methyl 2-(benzenesulfonamido)acetate (PubChem CID 1310371) has the molecular formula C15H14N2O6S and a molecular weight of 350.35 g/mol. Its IUPAC name is (3-nitrophenyl)methyl 2-(benzenesulfonamido)acetate.

Molecular Properties

Compound Name(3-nitrophenyl)methyl 2-(benzenesulfonamido)acetate
PubChem CID1310371
Molecular FormulaC15H14N2O6S
Molecular Weight350.35 g/mol
Exact Mass350.06
IUPAC Name(3-nitrophenyl)methyl 2-(benzenesulfonamido)acetate
SMILESO=C(CNS(=O)(=O)c1ccccc1)OCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H14N2O6S/c18-15(10-16-24(21,22)14-7-2-1-3-8-14)23-11-12-5-4-6-13(9-12)17(19)20/h1-9,16H,10-11H2
InChIKeyZSFXJNZYJFDAKR-UHFFFAOYSA-N
XLogP1.62
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.35
LogP ≤ 51.62
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'}

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Related Compounds

(S)-4-nitrobenzyl 2-aminopropanoate benzenesulfonate
CID 16682450
(4-Nitrophenyl)methyl 3-(benzenesulfonamido)propanoate
CID 25354318
2-Chloro-6-fluorobenzyl 2-{[(4-nitrophenyl)sulfonyl]amino}acetate
CID 2204109
Oxaziridine, 3-(3-nitrophenyl)-2-(phenylsulfonyl)-
CID 11438187
benzyl N-(4-nitrophenyl)sulfonylcarbamate
CID 134875459
2-Chloro-6-fluorobenzyl 2-{[(4-methyl-2-nitrophenyl)sulfonyl]amino}acetate
CID 1301398
N-Carbobenzoxy-2-nitrobenzenesulfonamide
CID 10980593
(4-Nitrophenyl)methyl 2-{[(4-chlorophenyl)sulfonyl]amino}acetate
CID 1101189
(4-Nitrophenyl)methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 5101600
[(1R,4S,5R)-4-[(4-nitrophenyl)sulfonylamino]-5-phenylmethoxycyclopent-2-en-1-yl] acetate
CID 168328198
benzyl (2S)-3,3-dimethyl-2-[(4-nitrophenyl)sulfonylamino]butanoate
CID 176425589
benzyl (2S)-3,3-dimethyl-2-[(4-nitrophenyl)sulfonylamino]octanoate
CID 176425590

Frequently Asked Questions

What is the IUPAC name of (3-nitrophenyl)methyl 2-(benzenesulfonamido)acetate?
The IUPAC name of (3-nitrophenyl)methyl 2-(benzenesulfonamido)acetate (CID 1310371) is (3-nitrophenyl)methyl 2-(benzenesulfonamido)acetate.
What is the SMILES notation for (3-nitrophenyl)methyl 2-(benzenesulfonamido)acetate?
The canonical SMILES for (3-nitrophenyl)methyl 2-(benzenesulfonamido)acetate is O=C(CNS(=O)(=O)c1ccccc1)OCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of (3-nitrophenyl)methyl 2-(benzenesulfonamido)acetate?
The InChIKey is ZSFXJNZYJFDAKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O6S/c18-15(10-16-24(21,22)14-7-2-1-3-8-14)23-11-12-5-4-6-13(9-12)17(19)20/h1-9,16H,10-11H2.
What are the key properties of (3-nitrophenyl)methyl 2-(benzenesulfonamido)acetate?
(3-nitrophenyl)methyl 2-(benzenesulfonamido)acetate has a molecular weight of 350.35 g/mol, XLogP of 1.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitrophenyl)methyl 2-(benzenesulfonamido)acetate is sourced from PubChem (CID 1310371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).