methyl 3-[(2,5-dichlorophenyl)sulfonyl-methylamino]-4-methylbenzoate

C16H15Cl2NO4S — CID 100508321

IUPACmethyl 3-[(2,5-dichlorophenyl)sulfonyl-methylamino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(N(C)S(=O)(=O)c2cc(Cl)ccc2Cl)c1
InChIInChI=1S/C16H15Cl2NO4S/c1-10-4-5-11(16(20)23-3)8-14(10)19(2)24(21,22)15-9-12(17)6-7-13(15)18/h4-9H,1-3H3
InChIKeyOQQDCFPJUMIHHY-UHFFFAOYSA-N
MW388.27 g/mol
LogP3.91
Rot. Bonds4

About methyl 3-[(2,5-dichlorophenyl)sulfonyl-methylamino]-4-methylbenzoate

methyl 3-[(2,5-dichlorophenyl)sulfonyl-methylamino]-4-methylbenzoate (PubChem CID 100508321) has the molecular formula C16H15Cl2NO4S and a molecular weight of 388.27 g/mol. Its IUPAC name is methyl 3-[(2,5-dichlorophenyl)sulfonyl-methylamino]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[(2,5-dichlorophenyl)sulfonyl-methylamino]-4-methylbenzoate
PubChem CID100508321
Molecular FormulaC16H15Cl2NO4S
Molecular Weight388.27 g/mol
Exact Mass387.01
IUPAC Namemethyl 3-[(2,5-dichlorophenyl)sulfonyl-methylamino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(N(C)S(=O)(=O)c2cc(Cl)ccc2Cl)c1
InChIInChI=1S/C16H15Cl2NO4S/c1-10-4-5-11(16(20)23-3)8-14(10)19(2)24(21,22)15-9-12(17)6-7-13(15)18/h4-9H,1-3H3
InChIKeyOQQDCFPJUMIHHY-UHFFFAOYSA-N
XLogP3.91
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.27
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[(2,5-dichlorophenyl)sulfonyl-methylamino]benzoate
CID 100509417
methyl 3-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-4-methylbenzoate
CID 100513252
methyl 4-methyl-3-[methyl-(4-nitrophenyl)sulfonylamino]benzoate
CID 100527987
2,5-dichloro-N-(2-methoxy-5-methylphenyl)-N-methylbenzenesulfonamide
CID 100507646
3-[(4-chlorophenyl)sulfonyl-methylamino]-4-methylbenzoic acid
CID 100553005
methyl 4-chloro-3-chlorosulfonylbenzoate
CID 18071846
methyl 3-(5-chloro-2-methylphenyl)sulfonyloxybenzoate
CID 34033429
methyl 3-chloro-4-(dimethylsulfamoyl)benzoate
CID 52857534
methyl 3-[methoxycarbonyl(methyl)amino]-4-methylbenzoate
CID 21182819
(4-methoxycarbonylphenyl) 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 9192150
methyl 4-chloro-3-[[2-(2-methoxyethylamino)-2-oxoethyl]-methylsulfamoyl]benzoate
CID 30872480
2,5-dichloro-N-(3,5-dichlorophenyl)-N-methylbenzenesulfonamide
CID 100507274

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2,5-dichlorophenyl)sulfonyl-methylamino]-4-methylbenzoate?
The IUPAC name of methyl 3-[(2,5-dichlorophenyl)sulfonyl-methylamino]-4-methylbenzoate (CID 100508321) is methyl 3-[(2,5-dichlorophenyl)sulfonyl-methylamino]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[(2,5-dichlorophenyl)sulfonyl-methylamino]-4-methylbenzoate?
The canonical SMILES for methyl 3-[(2,5-dichlorophenyl)sulfonyl-methylamino]-4-methylbenzoate is COC(=O)c1ccc(C)c(N(C)S(=O)(=O)c2cc(Cl)ccc2Cl)c1.
What is the InChIKey of methyl 3-[(2,5-dichlorophenyl)sulfonyl-methylamino]-4-methylbenzoate?
The InChIKey is OQQDCFPJUMIHHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2NO4S/c1-10-4-5-11(16(20)23-3)8-14(10)19(2)24(21,22)15-9-12(17)6-7-13(15)18/h4-9H,1-3H3.
What are the key properties of methyl 3-[(2,5-dichlorophenyl)sulfonyl-methylamino]-4-methylbenzoate?
methyl 3-[(2,5-dichlorophenyl)sulfonyl-methylamino]-4-methylbenzoate has a molecular weight of 388.27 g/mol, XLogP of 3.91, 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]-4-methylbenzoate is sourced from PubChem (CID 100508321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).