methyl 2-[4-(benzenesulfonamido)-2-methylphenyl]acetate

C16H17NO4S — CID 67330236

IUPACmethyl 2-[4-(benzenesulfonamido)-2-methylphenyl]acetate
SMILESCOC(=O)Cc1ccc(NS(=O)(=O)c2ccccc2)cc1C
InChIInChI=1S/C16H17NO4S/c1-12-10-14(9-8-13(12)11-16(18)21-2)17-22(19,20)15-6-4-3-5-7-15/h3-10,17H,11H2,1-2H3
InChIKeyFMSUKRZEYLTLPN-UHFFFAOYSA-N
MW319.38 g/mol
LogP2.51
Rot. Bonds5

About methyl 2-[4-(benzenesulfonamido)-2-methylphenyl]acetate

methyl 2-[4-(benzenesulfonamido)-2-methylphenyl]acetate (PubChem CID 67330236) has the molecular formula C16H17NO4S and a molecular weight of 319.38 g/mol. Its IUPAC name is methyl 2-[4-(benzenesulfonamido)-2-methylphenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(benzenesulfonamido)-2-methylphenyl]acetate
PubChem CID67330236
Molecular FormulaC16H17NO4S
Molecular Weight319.38 g/mol
Exact Mass319.09
IUPAC Namemethyl 2-[4-(benzenesulfonamido)-2-methylphenyl]acetate
SMILESCOC(=O)Cc1ccc(NS(=O)(=O)c2ccccc2)cc1C
InChIInChI=1S/C16H17NO4S/c1-12-10-14(9-8-13(12)11-16(18)21-2)17-22(19,20)15-6-4-3-5-7-15/h3-10,17H,11H2,1-2H3
InChIKeyFMSUKRZEYLTLPN-UHFFFAOYSA-N
XLogP2.51
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(benzenesulfonamido)-2-methylphenyl]acetate?
The IUPAC name of methyl 2-[4-(benzenesulfonamido)-2-methylphenyl]acetate (CID 67330236) is methyl 2-[4-(benzenesulfonamido)-2-methylphenyl]acetate.
What is the SMILES notation for methyl 2-[4-(benzenesulfonamido)-2-methylphenyl]acetate?
The canonical SMILES for methyl 2-[4-(benzenesulfonamido)-2-methylphenyl]acetate is COC(=O)Cc1ccc(NS(=O)(=O)c2ccccc2)cc1C.
What is the InChIKey of methyl 2-[4-(benzenesulfonamido)-2-methylphenyl]acetate?
The InChIKey is FMSUKRZEYLTLPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4S/c1-12-10-14(9-8-13(12)11-16(18)21-2)17-22(19,20)15-6-4-3-5-7-15/h3-10,17H,11H2,1-2H3.
What are the key properties of methyl 2-[4-(benzenesulfonamido)-2-methylphenyl]acetate?
methyl 2-[4-(benzenesulfonamido)-2-methylphenyl]acetate has a molecular weight of 319.38 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(benzenesulfonamido)-2-methylphenyl]acetate is sourced from PubChem (CID 67330236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).