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

C17H19NO5S — CID 53260269

IUPACmethyl 3-[(4-methoxyphenyl)sulfonyl-methylamino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(N(C)S(=O)(=O)c2ccc(OC)cc2)c1
InChIInChI=1S/C17H19NO5S/c1-12-5-6-13(17(19)23-4)11-16(12)18(2)24(20,21)15-9-7-14(22-3)8-10-15/h5-11H,1-4H3
InChIKeyCXVQPBGRFMDFAM-UHFFFAOYSA-N
MW349.41 g/mol
LogP2.62
Rot. Bonds5

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

methyl 3-[(4-methoxyphenyl)sulfonyl-methylamino]-4-methylbenzoate (PubChem CID 53260269) has the molecular formula C17H19NO5S and a molecular weight of 349.41 g/mol. Its IUPAC name is methyl 3-[(4-methoxyphenyl)sulfonyl-methylamino]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[(4-methoxyphenyl)sulfonyl-methylamino]-4-methylbenzoate
PubChem CID53260269
Molecular FormulaC17H19NO5S
Molecular Weight349.41 g/mol
Exact Mass349.10
IUPAC Namemethyl 3-[(4-methoxyphenyl)sulfonyl-methylamino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(N(C)S(=O)(=O)c2ccc(OC)cc2)c1
InChIInChI=1S/C17H19NO5S/c1-12-5-6-13(17(19)23-4)11-16(12)18(2)24(20,21)15-9-7-14(22-3)8-10-15/h5-11H,1-4H3
InChIKeyCXVQPBGRFMDFAM-UHFFFAOYSA-N
XLogP2.62
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-methoxyphenyl)sulfonyl-methylamino]-4-methylbenzoate?
The IUPAC name of methyl 3-[(4-methoxyphenyl)sulfonyl-methylamino]-4-methylbenzoate (CID 53260269) is methyl 3-[(4-methoxyphenyl)sulfonyl-methylamino]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[(4-methoxyphenyl)sulfonyl-methylamino]-4-methylbenzoate?
The canonical SMILES for methyl 3-[(4-methoxyphenyl)sulfonyl-methylamino]-4-methylbenzoate is COC(=O)c1ccc(C)c(N(C)S(=O)(=O)c2ccc(OC)cc2)c1.
What is the InChIKey of methyl 3-[(4-methoxyphenyl)sulfonyl-methylamino]-4-methylbenzoate?
The InChIKey is CXVQPBGRFMDFAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO5S/c1-12-5-6-13(17(19)23-4)11-16(12)18(2)24(20,21)15-9-7-14(22-3)8-10-15/h5-11H,1-4H3.
What are the key properties of methyl 3-[(4-methoxyphenyl)sulfonyl-methylamino]-4-methylbenzoate?
methyl 3-[(4-methoxyphenyl)sulfonyl-methylamino]-4-methylbenzoate has a molecular weight of 349.41 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-methoxyphenyl)sulfonyl-methylamino]-4-methylbenzoate is sourced from PubChem (CID 53260269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).