methyl 3-(benzenesulfonylmethylamino)-2,5-dimethylbenzoate

C17H19NO4S — CID 54501520

IUPACmethyl 3-(benzenesulfonylmethylamino)-2,5-dimethylbenzoate
SMILESCOC(=O)c1cc(C)cc(NCS(=O)(=O)c2ccccc2)c1C
InChIInChI=1S/C17H19NO4S/c1-12-9-15(17(19)22-3)13(2)16(10-12)18-11-23(20,21)14-7-5-4-6-8-14/h4-10,18H,11H2,1-3H3
InChIKeyYCTMFDJPFHCDKT-UHFFFAOYSA-N
MW333.41 g/mol
LogP2.93
Rot. Bonds5

About methyl 3-(benzenesulfonylmethylamino)-2,5-dimethylbenzoate

methyl 3-(benzenesulfonylmethylamino)-2,5-dimethylbenzoate (PubChem CID 54501520) has the molecular formula C17H19NO4S and a molecular weight of 333.41 g/mol. Its IUPAC name is methyl 3-(benzenesulfonylmethylamino)-2,5-dimethylbenzoate.

Molecular Properties

Compound Namemethyl 3-(benzenesulfonylmethylamino)-2,5-dimethylbenzoate
PubChem CID54501520
Molecular FormulaC17H19NO4S
Molecular Weight333.41 g/mol
Exact Mass333.10
IUPAC Namemethyl 3-(benzenesulfonylmethylamino)-2,5-dimethylbenzoate
SMILESCOC(=O)c1cc(C)cc(NCS(=O)(=O)c2ccccc2)c1C
InChIInChI=1S/C17H19NO4S/c1-12-9-15(17(19)22-3)13(2)16(10-12)18-11-23(20,21)14-7-5-4-6-8-14/h4-10,18H,11H2,1-3H3
InChIKeyYCTMFDJPFHCDKT-UHFFFAOYSA-N
XLogP2.93
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(benzenesulfonylmethylamino)-2,5-dimethylbenzoate?
The IUPAC name of methyl 3-(benzenesulfonylmethylamino)-2,5-dimethylbenzoate (CID 54501520) is methyl 3-(benzenesulfonylmethylamino)-2,5-dimethylbenzoate.
What is the SMILES notation for methyl 3-(benzenesulfonylmethylamino)-2,5-dimethylbenzoate?
The canonical SMILES for methyl 3-(benzenesulfonylmethylamino)-2,5-dimethylbenzoate is COC(=O)c1cc(C)cc(NCS(=O)(=O)c2ccccc2)c1C.
What is the InChIKey of methyl 3-(benzenesulfonylmethylamino)-2,5-dimethylbenzoate?
The InChIKey is YCTMFDJPFHCDKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4S/c1-12-9-15(17(19)22-3)13(2)16(10-12)18-11-23(20,21)14-7-5-4-6-8-14/h4-10,18H,11H2,1-3H3.
What are the key properties of methyl 3-(benzenesulfonylmethylamino)-2,5-dimethylbenzoate?
methyl 3-(benzenesulfonylmethylamino)-2,5-dimethylbenzoate has a molecular weight of 333.41 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(benzenesulfonylmethylamino)-2,5-dimethylbenzoate is sourced from PubChem (CID 54501520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).