3-methyl-N-[[3-(methylsulfonylmethyl)phenyl]methyl]benzenesulfonamide

C16H19NO4S2 — CID 51130421

IUPAC3-methyl-N-[[3-(methylsulfonylmethyl)phenyl]methyl]benzenesulfonamide
SMILESCc1cccc(S(=O)(=O)NCc2cccc(CS(C)(=O)=O)c2)c1
InChIInChI=1S/C16H19NO4S2/c1-13-5-3-8-16(9-13)23(20,21)17-11-14-6-4-7-15(10-14)12-22(2,18)19/h3-10,17H,11-12H2,1-2H3
InChIKeyKQJOJTICDYKXOT-UHFFFAOYSA-N
MW353.47 g/mol
LogP2.02
Rot. Bonds6

About 3-methyl-N-[[3-(methylsulfonylmethyl)phenyl]methyl]benzenesulfonamide

3-methyl-N-[[3-(methylsulfonylmethyl)phenyl]methyl]benzenesulfonamide (PubChem CID 51130421) has the molecular formula C16H19NO4S2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 3-methyl-N-[[3-(methylsulfonylmethyl)phenyl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-methyl-N-[[3-(methylsulfonylmethyl)phenyl]methyl]benzenesulfonamide
PubChem CID51130421
Molecular FormulaC16H19NO4S2
Molecular Weight353.47 g/mol
Exact Mass353.08
IUPAC Name3-methyl-N-[[3-(methylsulfonylmethyl)phenyl]methyl]benzenesulfonamide
SMILESCc1cccc(S(=O)(=O)NCc2cccc(CS(C)(=O)=O)c2)c1
InChIInChI=1S/C16H19NO4S2/c1-13-5-3-8-16(9-13)23(20,21)17-11-14-6-4-7-15(10-14)12-22(2,18)19/h3-10,17H,11-12H2,1-2H3
InChIKeyKQJOJTICDYKXOT-UHFFFAOYSA-N
XLogP2.02
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[[3-(methylsulfonylmethyl)phenyl]methyl]benzenesulfonamide?
The IUPAC name of 3-methyl-N-[[3-(methylsulfonylmethyl)phenyl]methyl]benzenesulfonamide (CID 51130421) is 3-methyl-N-[[3-(methylsulfonylmethyl)phenyl]methyl]benzenesulfonamide.
What is the SMILES notation for 3-methyl-N-[[3-(methylsulfonylmethyl)phenyl]methyl]benzenesulfonamide?
The canonical SMILES for 3-methyl-N-[[3-(methylsulfonylmethyl)phenyl]methyl]benzenesulfonamide is Cc1cccc(S(=O)(=O)NCc2cccc(CS(C)(=O)=O)c2)c1.
What is the InChIKey of 3-methyl-N-[[3-(methylsulfonylmethyl)phenyl]methyl]benzenesulfonamide?
The InChIKey is KQJOJTICDYKXOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4S2/c1-13-5-3-8-16(9-13)23(20,21)17-11-14-6-4-7-15(10-14)12-22(2,18)19/h3-10,17H,11-12H2,1-2H3.
What are the key properties of 3-methyl-N-[[3-(methylsulfonylmethyl)phenyl]methyl]benzenesulfonamide?
3-methyl-N-[[3-(methylsulfonylmethyl)phenyl]methyl]benzenesulfonamide has a molecular weight of 353.47 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[[3-(methylsulfonylmethyl)phenyl]methyl]benzenesulfonamide is sourced from PubChem (CID 51130421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).