N-[3-(hydroxymethyl)phenyl]-4-(4-methylsulfonylphenyl)benzenesulfonamide

C20H19NO5S2 — CID 25098087

IUPACN-[3-(hydroxymethyl)phenyl]-4-(4-methylsulfonylphenyl)benzenesulfonamide
SMILESCS(=O)(=O)c1ccc(-c2ccc(S(=O)(=O)Nc3cccc(CO)c3)cc2)cc1
InChIInChI=1S/C20H19NO5S2/c1-27(23,24)19-9-5-16(6-10-19)17-7-11-20(12-8-17)28(25,26)21-18-4-2-3-15(13-18)14-22/h2-13,21-22H,14H2,1H3
InChIKeyOEYKZUYKVLHVEY-UHFFFAOYSA-N
MW417.51 g/mol
LogP3.05
Rot. Bonds6

About N-[3-(hydroxymethyl)phenyl]-4-(4-methylsulfonylphenyl)benzenesulfonamide

N-[3-(hydroxymethyl)phenyl]-4-(4-methylsulfonylphenyl)benzenesulfonamide (PubChem CID 25098087) has the molecular formula C20H19NO5S2 and a molecular weight of 417.51 g/mol. Its IUPAC name is N-[3-(hydroxymethyl)phenyl]-4-(4-methylsulfonylphenyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-(hydroxymethyl)phenyl]-4-(4-methylsulfonylphenyl)benzenesulfonamide
PubChem CID25098087
Molecular FormulaC20H19NO5S2
Molecular Weight417.51 g/mol
Exact Mass417.07
IUPAC NameN-[3-(hydroxymethyl)phenyl]-4-(4-methylsulfonylphenyl)benzenesulfonamide
SMILESCS(=O)(=O)c1ccc(-c2ccc(S(=O)(=O)Nc3cccc(CO)c3)cc2)cc1
InChIInChI=1S/C20H19NO5S2/c1-27(23,24)19-9-5-16(6-10-19)17-7-11-20(12-8-17)28(25,26)21-18-4-2-3-15(13-18)14-22/h2-13,21-22H,14H2,1H3
InChIKeyOEYKZUYKVLHVEY-UHFFFAOYSA-N
XLogP3.05
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[3-(hydroxymethyl)phenyl]-4-(4-methylsulfonylphenyl)benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-(hydroxymethyl)phenyl]-4-(4-methylsulfonylphenyl)benzenesulfonamide?
The IUPAC name of N-[3-(hydroxymethyl)phenyl]-4-(4-methylsulfonylphenyl)benzenesulfonamide (CID 25098087) is N-[3-(hydroxymethyl)phenyl]-4-(4-methylsulfonylphenyl)benzenesulfonamide.
What is the SMILES notation for N-[3-(hydroxymethyl)phenyl]-4-(4-methylsulfonylphenyl)benzenesulfonamide?
The canonical SMILES for N-[3-(hydroxymethyl)phenyl]-4-(4-methylsulfonylphenyl)benzenesulfonamide is CS(=O)(=O)c1ccc(-c2ccc(S(=O)(=O)Nc3cccc(CO)c3)cc2)cc1.
What is the InChIKey of N-[3-(hydroxymethyl)phenyl]-4-(4-methylsulfonylphenyl)benzenesulfonamide?
The InChIKey is OEYKZUYKVLHVEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO5S2/c1-27(23,24)19-9-5-16(6-10-19)17-7-11-20(12-8-17)28(25,26)21-18-4-2-3-15(13-18)14-22/h2-13,21-22H,14H2,1H3.
What are the key properties of N-[3-(hydroxymethyl)phenyl]-4-(4-methylsulfonylphenyl)benzenesulfonamide?
N-[3-(hydroxymethyl)phenyl]-4-(4-methylsulfonylphenyl)benzenesulfonamide has a molecular weight of 417.51 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(hydroxymethyl)phenyl]-4-(4-methylsulfonylphenyl)benzenesulfonamide is sourced from PubChem (CID 25098087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).