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

C16H14ClFN2O6S — CID 1301398

IUPAC(2-chloro-6-fluorophenyl)methyl 2-[(4-methyl-2-nitrophenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)NCC(=O)OCc2c(F)cccc2Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C16H14ClFN2O6S/c1-10-5-6-15(14(7-10)20(22)23)27(24,25)19-8-16(21)26-9-11-12(17)3-2-4-13(11)18/h2-7,19H,8-9H2,1H3
InChIKeyFXGPTNDTTZPOAQ-UHFFFAOYSA-N
MW416.81 g/mol
LogP2.72
Rot. Bonds7

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

(2-chloro-6-fluorophenyl)methyl 2-[(4-methyl-2-nitrophenyl)sulfonylamino]acetate (PubChem CID 1301398) has the molecular formula C16H14ClFN2O6S and a molecular weight of 416.81 g/mol. Its IUPAC name is (2-chloro-6-fluorophenyl)methyl 2-[(4-methyl-2-nitrophenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name(2-chloro-6-fluorophenyl)methyl 2-[(4-methyl-2-nitrophenyl)sulfonylamino]acetate
PubChem CID1301398
Molecular FormulaC16H14ClFN2O6S
Molecular Weight416.81 g/mol
Exact Mass416.02
IUPAC Name(2-chloro-6-fluorophenyl)methyl 2-[(4-methyl-2-nitrophenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)NCC(=O)OCc2c(F)cccc2Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C16H14ClFN2O6S/c1-10-5-6-15(14(7-10)20(22)23)27(24,25)19-8-16(21)26-9-11-12(17)3-2-4-13(11)18/h2-7,19H,8-9H2,1H3
InChIKeyFXGPTNDTTZPOAQ-UHFFFAOYSA-N
XLogP2.72
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.81
LogP ≤ 52.72
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-nitrophenyl)sulfonyl]amino}acetate
CID 2204109
(4-Nitrophenyl)methyl 2-{[(4-chlorophenyl)sulfonyl]amino}acetate
CID 1101189
(2-Nitrophenyl)methyl 2-[(4-fluorophenyl)sulfonylamino]acetate
CID 7954082
Benzyl 2-[(4-fluoro-3-nitrophenyl)sulfonylamino]acetate
CID 8319017
2-Chloro-6-fluorobenzyl 2-[(2-{[(4-methyl-2-nitrophenyl)sulfonyl]amino}acetyl)amino]acetate
CID 19616439
(4-Nitrophenyl)methyl 2-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]acetate
CID 37921331
(2-Nitrophenyl)methyl 2-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]acetate
CID 55324563
(3-nitrophenyl)methyl (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoate
CID 55927521
3-nitrobenzyl N-[(3,4-dichlorophenyl)sulfonyl]glycinate
CID 1319900
2-Chlorobenzyl 2-{[(3-nitrophenyl)sulfonyl]amino}acetate
CID 2960947
2-Chloro-4-nitrobenzyl 2-[(phenylsulfonyl)amino]acetate
CID 2977367

Frequently Asked Questions

What is the IUPAC name of (2-chloro-6-fluorophenyl)methyl 2-[(4-methyl-2-nitrophenyl)sulfonylamino]acetate?
The IUPAC name of (2-chloro-6-fluorophenyl)methyl 2-[(4-methyl-2-nitrophenyl)sulfonylamino]acetate (CID 1301398) is (2-chloro-6-fluorophenyl)methyl 2-[(4-methyl-2-nitrophenyl)sulfonylamino]acetate.
What is the SMILES notation for (2-chloro-6-fluorophenyl)methyl 2-[(4-methyl-2-nitrophenyl)sulfonylamino]acetate?
The canonical SMILES for (2-chloro-6-fluorophenyl)methyl 2-[(4-methyl-2-nitrophenyl)sulfonylamino]acetate is Cc1ccc(S(=O)(=O)NCC(=O)OCc2c(F)cccc2Cl)c([N+](=O)[O-])c1.
What is the InChIKey of (2-chloro-6-fluorophenyl)methyl 2-[(4-methyl-2-nitrophenyl)sulfonylamino]acetate?
The InChIKey is FXGPTNDTTZPOAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFN2O6S/c1-10-5-6-15(14(7-10)20(22)23)27(24,25)19-8-16(21)26-9-11-12(17)3-2-4-13(11)18/h2-7,19H,8-9H2,1H3.
What are the key properties of (2-chloro-6-fluorophenyl)methyl 2-[(4-methyl-2-nitrophenyl)sulfonylamino]acetate?
(2-chloro-6-fluorophenyl)methyl 2-[(4-methyl-2-nitrophenyl)sulfonylamino]acetate has a molecular weight of 416.81 g/mol, XLogP of 2.72, 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-methyl-2-nitrophenyl)sulfonylamino]acetate is sourced from PubChem (CID 1301398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).