methyl 4-[(4-chloro-3-nitrophenyl)sulfonyl-methylsulfamoyl]benzoate

C15H13ClN2O8S2 — CID 46633491

IUPACmethyl 4-[(4-chloro-3-nitrophenyl)sulfonyl-methylsulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N(C)S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C15H13ClN2O8S2/c1-17(27(22,23)11-5-3-10(4-6-11)15(19)26-2)28(24,25)12-7-8-13(16)14(9-12)18(20)21/h3-9H,1-2H3
InChIKeyISFJMBMFJRUJSD-UHFFFAOYSA-N
MW448.86 g/mol
LogP2.04
Rot. Bonds6

About methyl 4-[(4-chloro-3-nitrophenyl)sulfonyl-methylsulfamoyl]benzoate

methyl 4-[(4-chloro-3-nitrophenyl)sulfonyl-methylsulfamoyl]benzoate (PubChem CID 46633491) has the molecular formula C15H13ClN2O8S2 and a molecular weight of 448.86 g/mol. Its IUPAC name is methyl 4-[(4-chloro-3-nitrophenyl)sulfonyl-methylsulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4-chloro-3-nitrophenyl)sulfonyl-methylsulfamoyl]benzoate
PubChem CID46633491
Molecular FormulaC15H13ClN2O8S2
Molecular Weight448.86 g/mol
Exact Mass447.98
IUPAC Namemethyl 4-[(4-chloro-3-nitrophenyl)sulfonyl-methylsulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N(C)S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C15H13ClN2O8S2/c1-17(27(22,23)11-5-3-10(4-6-11)15(19)26-2)28(24,25)12-7-8-13(16)14(9-12)18(20)21/h3-9H,1-2H3
InChIKeyISFJMBMFJRUJSD-UHFFFAOYSA-N
XLogP2.04
TPSA140.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.86
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

N-(4-chloro-3-nitrophenyl)sulfonyl-N,2,3,4,5,6-hexamethylbenzenesulfonamide
CID 31391193
methyl 4-[[(2-amino-2-oxo-1-phenylethyl)-(4-chloro-3-nitrophenyl)sulfonylamino]methyl]benzoate
CID 69318790
methyl 2-[(4-methoxycarbonylphenyl)sulfonyl-methylamino]-3-nitrobenzoate
CID 101078520
methyl 4-[methoxy(methyl)sulfamoyl]benzoate
CID 35459995
methyl 4-(3-chloro-4-nitrophenoxy)benzoate
CID 174330621
potassium 4-chloro-3-nitrobenzenesulfonic acid
CID 54600427
methyl 3-[(4-chloro-3-nitrobenzoyl)amino]-4-methylbenzoate
CID 1122289
methyl 4-methyl-3-[methyl-(4-nitrophenyl)sulfonylamino]benzoate
CID 100527987
4-chloro-N-(3,3-dimethylbutan-2-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 61046671
methyl 4-(4-methylsulfonyl-2-nitrophenoxy)benzoate
CID 9280990
methyl 4-chloro-3-nitro-5-sulfamoylbenzoate
CID 18945444
4-chloro-N-[4-(diethylsulfamoyl)phenyl]-3-nitrobenzenesulfonamide
CID 26967231

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-chloro-3-nitrophenyl)sulfonyl-methylsulfamoyl]benzoate?
The IUPAC name of methyl 4-[(4-chloro-3-nitrophenyl)sulfonyl-methylsulfamoyl]benzoate (CID 46633491) is methyl 4-[(4-chloro-3-nitrophenyl)sulfonyl-methylsulfamoyl]benzoate.
What is the SMILES notation for methyl 4-[(4-chloro-3-nitrophenyl)sulfonyl-methylsulfamoyl]benzoate?
The canonical SMILES for methyl 4-[(4-chloro-3-nitrophenyl)sulfonyl-methylsulfamoyl]benzoate is COC(=O)c1ccc(S(=O)(=O)N(C)S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of methyl 4-[(4-chloro-3-nitrophenyl)sulfonyl-methylsulfamoyl]benzoate?
The InChIKey is ISFJMBMFJRUJSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O8S2/c1-17(27(22,23)11-5-3-10(4-6-11)15(19)26-2)28(24,25)12-7-8-13(16)14(9-12)18(20)21/h3-9H,1-2H3.
What are the key properties of methyl 4-[(4-chloro-3-nitrophenyl)sulfonyl-methylsulfamoyl]benzoate?
methyl 4-[(4-chloro-3-nitrophenyl)sulfonyl-methylsulfamoyl]benzoate has a molecular weight of 448.86 g/mol, XLogP of 2.04, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-chloro-3-nitrophenyl)sulfonyl-methylsulfamoyl]benzoate is sourced from PubChem (CID 46633491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).