3-[(4-methylsulfonylphenyl)methylamino]benzenesulfonamide

C14H16N2O4S2 — CID 167770306

IUPAC3-[(4-methylsulfonylphenyl)methylamino]benzenesulfonamide
SMILESCS(=O)(=O)c1ccc(CNc2cccc(S(N)(=O)=O)c2)cc1
InChIInChI=1S/C14H16N2O4S2/c1-21(17,18)13-7-5-11(6-8-13)10-16-12-3-2-4-14(9-12)22(15,19)20/h2-9,16H,10H2,1H3,(H2,15,19,20)
InChIKeyDGCGRACOVZWIFE-UHFFFAOYSA-N
MW340.43 g/mol
LogP1.35
Rot. Bonds5

About 3-[(4-methylsulfonylphenyl)methylamino]benzenesulfonamide

3-[(4-methylsulfonylphenyl)methylamino]benzenesulfonamide (PubChem CID 167770306) has the molecular formula C14H16N2O4S2 and a molecular weight of 340.43 g/mol. Its IUPAC name is 3-[(4-methylsulfonylphenyl)methylamino]benzenesulfonamide.

Molecular Properties

Compound Name3-[(4-methylsulfonylphenyl)methylamino]benzenesulfonamide
PubChem CID167770306
Molecular FormulaC14H16N2O4S2
Molecular Weight340.43 g/mol
Exact Mass340.06
IUPAC Name3-[(4-methylsulfonylphenyl)methylamino]benzenesulfonamide
SMILESCS(=O)(=O)c1ccc(CNc2cccc(S(N)(=O)=O)c2)cc1
InChIInChI=1S/C14H16N2O4S2/c1-21(17,18)13-7-5-11(6-8-13)10-16-12-3-2-4-14(9-12)22(15,19)20/h2-9,16H,10H2,1H3,(H2,15,19,20)
InChIKeyDGCGRACOVZWIFE-UHFFFAOYSA-N
XLogP1.35
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 60924116
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CID 43761254
N-[(4-bromophenyl)methyl]-3-methylsulfonylaniline
CID 60699362
4-[(3-methylsulfonylanilino)methyl]benzamide
CID 60713201
3-[(2,4,6-trimethylphenyl)methylamino]benzenesulfonamide
CID 28541147
3-methylsulfonyl-N-(pyrimidin-5-ylmethyl)aniline
CID 62758794
3-methyl-5-[(4-sulfamoylphenyl)methylamino]benzenesulfonamide
CID 167881522
3-methylsulfonyl-N-(thiophen-3-ylmethyl)aniline
CID 54861617
3-(2,2-dimethylpropylamino)benzenesulfonamide;methane
CID 159144655
3-[(5-methylthiophen-2-yl)methylamino]benzenesulfonamide
CID 28614899
N-[(3-methoxyphenyl)methyl]-3-methylsulfonylaniline
CID 60699405
3-[(2,3,4-trihydroxyphenyl)methylamino]benzenesulfonamide
CID 107730329

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylsulfonylphenyl)methylamino]benzenesulfonamide?
The IUPAC name of 3-[(4-methylsulfonylphenyl)methylamino]benzenesulfonamide (CID 167770306) is 3-[(4-methylsulfonylphenyl)methylamino]benzenesulfonamide.
What is the SMILES notation for 3-[(4-methylsulfonylphenyl)methylamino]benzenesulfonamide?
The canonical SMILES for 3-[(4-methylsulfonylphenyl)methylamino]benzenesulfonamide is CS(=O)(=O)c1ccc(CNc2cccc(S(N)(=O)=O)c2)cc1.
What is the InChIKey of 3-[(4-methylsulfonylphenyl)methylamino]benzenesulfonamide?
The InChIKey is DGCGRACOVZWIFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S2/c1-21(17,18)13-7-5-11(6-8-13)10-16-12-3-2-4-14(9-12)22(15,19)20/h2-9,16H,10H2,1H3,(H2,15,19,20).
What are the key properties of 3-[(4-methylsulfonylphenyl)methylamino]benzenesulfonamide?
3-[(4-methylsulfonylphenyl)methylamino]benzenesulfonamide has a molecular weight of 340.43 g/mol, XLogP of 1.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylsulfonylphenyl)methylamino]benzenesulfonamide is sourced from PubChem (CID 167770306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).