methyl 3-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-4-methylbenzoate

C17H18ClNO5S — CID 100513252

IUPACmethyl 3-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(N(C)S(=O)(=O)c2ccc(OC)c(Cl)c2)c1
InChIInChI=1S/C17H18ClNO5S/c1-11-5-6-12(17(20)24-4)9-15(11)19(2)25(21,22)13-7-8-16(23-3)14(18)10-13/h5-10H,1-4H3
InChIKeyFCPCDKBSYFXREC-UHFFFAOYSA-N
MW383.85 g/mol
LogP3.27
Rot. Bonds5

About methyl 3-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-4-methylbenzoate

methyl 3-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-4-methylbenzoate (PubChem CID 100513252) has the molecular formula C17H18ClNO5S and a molecular weight of 383.85 g/mol. Its IUPAC name is methyl 3-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-4-methylbenzoate
PubChem CID100513252
Molecular FormulaC17H18ClNO5S
Molecular Weight383.85 g/mol
Exact Mass383.06
IUPAC Namemethyl 3-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(N(C)S(=O)(=O)c2ccc(OC)c(Cl)c2)c1
InChIInChI=1S/C17H18ClNO5S/c1-11-5-6-12(17(20)24-4)9-15(11)19(2)25(21,22)13-7-8-16(23-3)14(18)10-13/h5-10H,1-4H3
InChIKeyFCPCDKBSYFXREC-UHFFFAOYSA-N
XLogP3.27
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.85
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-methyl-3-[methyl-(4-nitrophenyl)sulfonylamino]benzoate
CID 100527987
methyl 3-[(2,5-dichlorophenyl)sulfonyl-methylamino]-4-methylbenzoate
CID 100508321
ethyl 4-[(3-chloro-4-methoxyphenyl)sulfonyl-ethylamino]-3-methylbenzoate
CID 100514650
3-[(4-chlorophenyl)sulfonyl-methylamino]-4-methylbenzoic acid
CID 100553005
3-chloro-N-(2-chloro-5-nitrophenyl)-4-methoxy-N-methylbenzenesulfonamide
CID 100514963
methyl 3-[[5-[(2-methoxyphenyl)-methylsulfamoyl]-2-methylbenzoyl]amino]benzoate
CID 34059714
methyl 4-[(3-chloro-4-methoxyphenyl)sulfamoyl]benzoate
CID 26487204
N-(2,5-dimethylphenyl)-3-fluoro-4-methoxy-N-methylbenzenesulfonamide
CID 94622646
3-chloro-4-methoxy-N-(3-methoxyphenyl)-N-methylbenzenesulfonamide
CID 100511071
N-[4-[(4-chloro-2,5-dimethoxyphenyl)-methylsulfamoyl]phenyl]acetamide
CID 100501676
N-(3-chloro-4-methoxyphenyl)-4-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]benzamide
CID 126412313
3-chloro-N-(4-fluorophenyl)-4-methoxy-N-methylbenzenesulfonamide
CID 94621880

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-4-methylbenzoate?
The IUPAC name of methyl 3-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-4-methylbenzoate (CID 100513252) is methyl 3-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-4-methylbenzoate?
The canonical SMILES for methyl 3-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-4-methylbenzoate is COC(=O)c1ccc(C)c(N(C)S(=O)(=O)c2ccc(OC)c(Cl)c2)c1.
What is the InChIKey of methyl 3-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-4-methylbenzoate?
The InChIKey is FCPCDKBSYFXREC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO5S/c1-11-5-6-12(17(20)24-4)9-15(11)19(2)25(21,22)13-7-8-16(23-3)14(18)10-13/h5-10H,1-4H3.
What are the key properties of methyl 3-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-4-methylbenzoate?
methyl 3-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-4-methylbenzoate has a molecular weight of 383.85 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-4-methylbenzoate is sourced from PubChem (CID 100513252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).