(2-chloro-4-nitrophenyl) 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate

C21H17ClN2O7S — CID 71904115

IUPAC(2-chloro-4-nitrophenyl) 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
SMILESCOc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)Oc2ccc([N+](=O)[O-])cc2Cl)cc1
InChIInChI=1S/C21H17ClN2O7S/c1-23(18-5-3-4-6-20(18)30-2)32(28,29)16-10-7-14(8-11-16)21(25)31-19-12-9-15(24(26)27)13-17(19)22/h3-13H,1-2H3
InChIKeyQFKVRAOCNLFAMT-UHFFFAOYSA-N
MW476.89 g/mol
LogP4.30
Rot. Bonds7

About (2-chloro-4-nitrophenyl) 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate

(2-chloro-4-nitrophenyl) 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate (PubChem CID 71904115) has the molecular formula C21H17ClN2O7S and a molecular weight of 476.89 g/mol. Its IUPAC name is (2-chloro-4-nitrophenyl) 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate.

Molecular Properties

Compound Name(2-chloro-4-nitrophenyl) 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
PubChem CID71904115
Molecular FormulaC21H17ClN2O7S
Molecular Weight476.89 g/mol
Exact Mass476.04
IUPAC Name(2-chloro-4-nitrophenyl) 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
SMILESCOc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)Oc2ccc([N+](=O)[O-])cc2Cl)cc1
InChIInChI=1S/C21H17ClN2O7S/c1-23(18-5-3-4-6-20(18)30-2)32(28,29)16-10-7-14(8-11-16)21(25)31-19-12-9-15(24(26)27)13-17(19)22/h3-13H,1-2H3
InChIKeyQFKVRAOCNLFAMT-UHFFFAOYSA-N
XLogP4.30
TPSA116.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.89
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-(2-chloro-5-nitrophenyl)-4-methoxy-N-methylbenzenesulfonamide
CID 100514963
(4-cyanophenyl) 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
CID 18074381
propan-2-yl 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
CID 43004476
[2-(2-nitroanilino)-2-oxoethyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
CID 29143572
[(2S)-1-amino-1-oxopropan-2-yl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
CID 2595340
N-methoxy-4-[(2-methoxyphenyl)-methylsulfamoyl]benzamide
CID 17476225
[4-[methyl(phenyl)sulfamoyl]phenyl] 4-nitrobenzoate
CID 139645113
(3-methylphenyl)methyl 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
CID 18205883
(2-oxo-1,2-diphenylethyl) 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
CID 4599949
(2-oxocyclohexyl) 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
CID 3878096
(2-chloro-4-nitrophenyl) 3-fluoro-4-methylbenzoate
CID 16960514
(2-chloro-4-nitrophenyl) 3,5-difluorobenzoate
CID 8881570

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-nitrophenyl) 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate?
The IUPAC name of (2-chloro-4-nitrophenyl) 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate (CID 71904115) is (2-chloro-4-nitrophenyl) 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate.
What is the SMILES notation for (2-chloro-4-nitrophenyl) 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate?
The canonical SMILES for (2-chloro-4-nitrophenyl) 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate is COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)Oc2ccc([N+](=O)[O-])cc2Cl)cc1.
What is the InChIKey of (2-chloro-4-nitrophenyl) 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate?
The InChIKey is QFKVRAOCNLFAMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O7S/c1-23(18-5-3-4-6-20(18)30-2)32(28,29)16-10-7-14(8-11-16)21(25)31-19-12-9-15(24(26)27)13-17(19)22/h3-13H,1-2H3.
What are the key properties of (2-chloro-4-nitrophenyl) 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate?
(2-chloro-4-nitrophenyl) 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate has a molecular weight of 476.89 g/mol, XLogP of 4.30, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-nitrophenyl) 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate is sourced from PubChem (CID 71904115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).