(2-chloro-4-nitrophenyl)methyl 2-(benzenesulfonamido)acetate

C15H13ClN2O6S — CID 2977367

IUPAC(2-chloro-4-nitrophenyl)methyl 2-(benzenesulfonamido)acetate
SMILESO=C(CNS(=O)(=O)c1ccccc1)OCc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C15H13ClN2O6S/c16-14-8-12(18(20)21)7-6-11(14)10-24-15(19)9-17-25(22,23)13-4-2-1-3-5-13/h1-8,17H,9-10H2
InChIKeyZUPPGGFXWBLUEA-UHFFFAOYSA-N
MW384.80 g/mol
LogP2.27
Rot. Bonds7

About (2-chloro-4-nitrophenyl)methyl 2-(benzenesulfonamido)acetate

(2-chloro-4-nitrophenyl)methyl 2-(benzenesulfonamido)acetate (PubChem CID 2977367) has the molecular formula C15H13ClN2O6S and a molecular weight of 384.80 g/mol. Its IUPAC name is (2-chloro-4-nitrophenyl)methyl 2-(benzenesulfonamido)acetate.

Molecular Properties

Compound Name(2-chloro-4-nitrophenyl)methyl 2-(benzenesulfonamido)acetate
PubChem CID2977367
Molecular FormulaC15H13ClN2O6S
Molecular Weight384.80 g/mol
Exact Mass384.02
IUPAC Name(2-chloro-4-nitrophenyl)methyl 2-(benzenesulfonamido)acetate
SMILESO=C(CNS(=O)(=O)c1ccccc1)OCc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C15H13ClN2O6S/c16-14-8-12(18(20)21)7-6-11(14)10-24-15(19)9-17-25(22,23)13-4-2-1-3-5-13/h1-8,17H,9-10H2
InChIKeyZUPPGGFXWBLUEA-UHFFFAOYSA-N
XLogP2.27
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.80
LogP ≤ 52.27
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

3-nitrobenzyl N-(phenylsulfonyl)glycinate
CID 1310371
(4-Nitrophenyl)methyl 3-(benzenesulfonamido)propanoate
CID 25354318
2-Chloro-6-fluorobenzyl 2-{[(4-nitrophenyl)sulfonyl]amino}acetate
CID 2204109
2-Chloro-6-fluorobenzyl 2-{[(4-methyl-2-nitrophenyl)sulfonyl]amino}acetate
CID 1301398
(4-Nitrophenyl)methyl 2-{[(4-chlorophenyl)sulfonyl]amino}acetate
CID 1101189
(2-Nitrophenyl)methyl 2-[(4-fluorophenyl)sulfonylamino]acetate
CID 7954082
(4-Nitrophenyl)methyl 2-[(4-fluorophenyl)sulfonylamino]acetate
CID 7954234
(4-Nitrophenyl)methyl 2-[(2,6-difluorophenyl)sulfonylamino]acetate
CID 7956738
(4-Nitrophenyl)methyl 2-[(3-fluorophenyl)sulfonylamino]acetate
CID 7961661
(4-Nitrophenyl)methyl 2-[(2-fluorophenyl)sulfonylamino]acetate
CID 7983015
Benzyl 2-[(4-fluoro-3-nitrophenyl)sulfonylamino]acetate
CID 8319017
(4-nitrophenyl)methyl (2S)-2-[(2-fluorophenyl)sulfonylamino]propanoate
CID 8849359

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-nitrophenyl)methyl 2-(benzenesulfonamido)acetate?
The IUPAC name of (2-chloro-4-nitrophenyl)methyl 2-(benzenesulfonamido)acetate (CID 2977367) is (2-chloro-4-nitrophenyl)methyl 2-(benzenesulfonamido)acetate.
What is the SMILES notation for (2-chloro-4-nitrophenyl)methyl 2-(benzenesulfonamido)acetate?
The canonical SMILES for (2-chloro-4-nitrophenyl)methyl 2-(benzenesulfonamido)acetate is O=C(CNS(=O)(=O)c1ccccc1)OCc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of (2-chloro-4-nitrophenyl)methyl 2-(benzenesulfonamido)acetate?
The InChIKey is ZUPPGGFXWBLUEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O6S/c16-14-8-12(18(20)21)7-6-11(14)10-24-15(19)9-17-25(22,23)13-4-2-1-3-5-13/h1-8,17H,9-10H2.
What are the key properties of (2-chloro-4-nitrophenyl)methyl 2-(benzenesulfonamido)acetate?
(2-chloro-4-nitrophenyl)methyl 2-(benzenesulfonamido)acetate has a molecular weight of 384.80 g/mol, XLogP of 2.27, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-nitrophenyl)methyl 2-(benzenesulfonamido)acetate is sourced from PubChem (CID 2977367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).