(2-chloro-6-fluorophenyl)methyl 2-[(4-nitrophenyl)sulfonylamino]acetate

C15H12ClFN2O6S — CID 2204109

IUPAC(2-chloro-6-fluorophenyl)methyl 2-[(4-nitrophenyl)sulfonylamino]acetate
SMILESO=C(CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)OCc1c(F)cccc1Cl
InChIInChI=1S/C15H12ClFN2O6S/c16-13-2-1-3-14(17)12(13)9-25-15(20)8-18-26(23,24)11-6-4-10(5-7-11)19(21)22/h1-7,18H,8-9H2
InChIKeyIKLBSFNRDTVMHB-UHFFFAOYSA-N
MW402.79 g/mol
LogP2.41
Rot. Bonds7

About (2-chloro-6-fluorophenyl)methyl 2-[(4-nitrophenyl)sulfonylamino]acetate

(2-chloro-6-fluorophenyl)methyl 2-[(4-nitrophenyl)sulfonylamino]acetate (PubChem CID 2204109) has the molecular formula C15H12ClFN2O6S and a molecular weight of 402.79 g/mol. Its IUPAC name is (2-chloro-6-fluorophenyl)methyl 2-[(4-nitrophenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name(2-chloro-6-fluorophenyl)methyl 2-[(4-nitrophenyl)sulfonylamino]acetate
PubChem CID2204109
Molecular FormulaC15H12ClFN2O6S
Molecular Weight402.79 g/mol
Exact Mass402.01
IUPAC Name(2-chloro-6-fluorophenyl)methyl 2-[(4-nitrophenyl)sulfonylamino]acetate
SMILESO=C(CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)OCc1c(F)cccc1Cl
InChIInChI=1S/C15H12ClFN2O6S/c16-13-2-1-3-14(17)12(13)9-25-15(20)8-18-26(23,24)11-6-4-10(5-7-11)19(21)22/h1-7,18H,8-9H2
InChIKeyIKLBSFNRDTVMHB-UHFFFAOYSA-N
XLogP2.41
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.79
LogP ≤ 52.41
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
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
3-(2-Chlorophenyl)-2-(4-nitrophenyl)sulfonyloxaziridine
CID 135087119
benzyl (2S)-3,3-dimethyl-2-[(4-nitrophenyl)sulfonylamino]butanoate
CID 176425589
(2-Chloro-6-fluorophenyl)methyl 2-[(4-acetamidophenyl)sulfonylamino]acetate
CID 7826773
(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

Frequently Asked Questions

What is the IUPAC name of (2-chloro-6-fluorophenyl)methyl 2-[(4-nitrophenyl)sulfonylamino]acetate?
The IUPAC name of (2-chloro-6-fluorophenyl)methyl 2-[(4-nitrophenyl)sulfonylamino]acetate (CID 2204109) is (2-chloro-6-fluorophenyl)methyl 2-[(4-nitrophenyl)sulfonylamino]acetate.
What is the SMILES notation for (2-chloro-6-fluorophenyl)methyl 2-[(4-nitrophenyl)sulfonylamino]acetate?
The canonical SMILES for (2-chloro-6-fluorophenyl)methyl 2-[(4-nitrophenyl)sulfonylamino]acetate is O=C(CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)OCc1c(F)cccc1Cl.
What is the InChIKey of (2-chloro-6-fluorophenyl)methyl 2-[(4-nitrophenyl)sulfonylamino]acetate?
The InChIKey is IKLBSFNRDTVMHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFN2O6S/c16-13-2-1-3-14(17)12(13)9-25-15(20)8-18-26(23,24)11-6-4-10(5-7-11)19(21)22/h1-7,18H,8-9H2.
What are the key properties of (2-chloro-6-fluorophenyl)methyl 2-[(4-nitrophenyl)sulfonylamino]acetate?
(2-chloro-6-fluorophenyl)methyl 2-[(4-nitrophenyl)sulfonylamino]acetate has a molecular weight of 402.79 g/mol, XLogP of 2.41, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-6-fluorophenyl)methyl 2-[(4-nitrophenyl)sulfonylamino]acetate is sourced from PubChem (CID 2204109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).