methyl 3-[(2,5-dichlorophenyl)sulfonyl-methylamino]benzoate

C15H13Cl2NO4S — CID 100509417

IUPACmethyl 3-[(2,5-dichlorophenyl)sulfonyl-methylamino]benzoate
SMILESCOC(=O)c1cccc(N(C)S(=O)(=O)c2cc(Cl)ccc2Cl)c1
InChIInChI=1S/C15H13Cl2NO4S/c1-18(12-5-3-4-10(8-12)15(19)22-2)23(20,21)14-9-11(16)6-7-13(14)17/h3-9H,1-2H3
InChIKeyABIYKCCLMKOPJE-UHFFFAOYSA-N
MW374.25 g/mol
LogP3.61
Rot. Bonds4

About methyl 3-[(2,5-dichlorophenyl)sulfonyl-methylamino]benzoate

methyl 3-[(2,5-dichlorophenyl)sulfonyl-methylamino]benzoate (PubChem CID 100509417) has the molecular formula C15H13Cl2NO4S and a molecular weight of 374.25 g/mol. Its IUPAC name is methyl 3-[(2,5-dichlorophenyl)sulfonyl-methylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[(2,5-dichlorophenyl)sulfonyl-methylamino]benzoate
PubChem CID100509417
Molecular FormulaC15H13Cl2NO4S
Molecular Weight374.25 g/mol
Exact Mass372.99
IUPAC Namemethyl 3-[(2,5-dichlorophenyl)sulfonyl-methylamino]benzoate
SMILESCOC(=O)c1cccc(N(C)S(=O)(=O)c2cc(Cl)ccc2Cl)c1
InChIInChI=1S/C15H13Cl2NO4S/c1-18(12-5-3-4-10(8-12)15(19)22-2)23(20,21)14-9-11(16)6-7-13(14)17/h3-9H,1-2H3
InChIKeyABIYKCCLMKOPJE-UHFFFAOYSA-N
XLogP3.61
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.25
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[(2,5-dichlorophenyl)sulfonyl-methylamino]-4-methylbenzoate
CID 100508321
2,5-dichloro-N-(3-fluorophenyl)-N-methylbenzenesulfonamide
CID 100508280
methyl 3-[methyl(thiophen-2-ylsulfonyl)amino]benzoate
CID 100551743
2,5-dichloro-N-(3,5-dichlorophenyl)-N-methylbenzenesulfonamide
CID 100507274
phenyl 4-chloro-3-[(4-chlorophenyl)-methylsulfamoyl]benzoate
CID 2668465
ethyl 2-chloro-4-[(2,5-dichlorophenyl)sulfonyl-methylamino]benzoate
CID 100509678
methyl 4-chloro-3-chlorosulfonylbenzoate
CID 18071846
methyl 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
CID 9273487
3-[(3-chlorophenyl)-methylsulfamoyl]benzoate
CID 2345454
methyl 3-(5-chloro-2-methylphenyl)sulfonyloxybenzoate
CID 34033429
methyl 3-chloro-4-(dimethylsulfamoyl)benzoate
CID 52857534
2,5-dichloro-N-methyl-N-(2-phenylphenyl)benzenesulfonamide
CID 100509278

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2,5-dichlorophenyl)sulfonyl-methylamino]benzoate?
The IUPAC name of methyl 3-[(2,5-dichlorophenyl)sulfonyl-methylamino]benzoate (CID 100509417) is methyl 3-[(2,5-dichlorophenyl)sulfonyl-methylamino]benzoate.
What is the SMILES notation for methyl 3-[(2,5-dichlorophenyl)sulfonyl-methylamino]benzoate?
The canonical SMILES for methyl 3-[(2,5-dichlorophenyl)sulfonyl-methylamino]benzoate is COC(=O)c1cccc(N(C)S(=O)(=O)c2cc(Cl)ccc2Cl)c1.
What is the InChIKey of methyl 3-[(2,5-dichlorophenyl)sulfonyl-methylamino]benzoate?
The InChIKey is ABIYKCCLMKOPJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2NO4S/c1-18(12-5-3-4-10(8-12)15(19)22-2)23(20,21)14-9-11(16)6-7-13(14)17/h3-9H,1-2H3.
What are the key properties of methyl 3-[(2,5-dichlorophenyl)sulfonyl-methylamino]benzoate?
methyl 3-[(2,5-dichlorophenyl)sulfonyl-methylamino]benzoate has a molecular weight of 374.25 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2,5-dichlorophenyl)sulfonyl-methylamino]benzoate is sourced from PubChem (CID 100509417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).