[4-[[2-methyl-3-(methylsulfonylmethyl)anilino]methyl]phenyl]methanol

C17H21NO3S — CID 110006666

IUPAC[4-[[2-methyl-3-(methylsulfonylmethyl)anilino]methyl]phenyl]methanol
SMILESCc1c(CS(C)(=O)=O)cccc1NCc1ccc(CO)cc1
InChIInChI=1S/C17H21NO3S/c1-13-16(12-22(2,20)21)4-3-5-17(13)18-10-14-6-8-15(11-19)9-7-14/h3-9,18-19H,10-12H2,1-2H3
InChIKeySNFNOBJQEXFRSC-UHFFFAOYSA-N
MW319.43 g/mol
LogP2.64
Rot. Bonds6

About [4-[[2-methyl-3-(methylsulfonylmethyl)anilino]methyl]phenyl]methanol

[4-[[2-methyl-3-(methylsulfonylmethyl)anilino]methyl]phenyl]methanol (PubChem CID 110006666) has the molecular formula C17H21NO3S and a molecular weight of 319.43 g/mol. Its IUPAC name is [4-[[2-methyl-3-(methylsulfonylmethyl)anilino]methyl]phenyl]methanol.

Molecular Properties

Compound Name[4-[[2-methyl-3-(methylsulfonylmethyl)anilino]methyl]phenyl]methanol
PubChem CID110006666
Molecular FormulaC17H21NO3S
Molecular Weight319.43 g/mol
Exact Mass319.12
IUPAC Name[4-[[2-methyl-3-(methylsulfonylmethyl)anilino]methyl]phenyl]methanol
SMILESCc1c(CS(C)(=O)=O)cccc1NCc1ccc(CO)cc1
InChIInChI=1S/C17H21NO3S/c1-13-16(12-22(2,20)21)4-3-5-17(13)18-10-14-6-8-15(11-19)9-7-14/h3-9,18-19H,10-12H2,1-2H3
InChIKeySNFNOBJQEXFRSC-UHFFFAOYSA-N
XLogP2.64
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[(2,3-dimethylanilino)methyl]phenyl]methanol
CID 112630874
N-[2-(1,3-dioxolan-2-yl)ethyl]-2-methyl-3-(methylsulfonylmethyl)aniline
CID 86819846
N-[3-[[4-(hydroxymethyl)phenyl]methylamino]-2-methylphenyl]benzamide
CID 110006557
N-(cyclohexylmethyl)-2-methyl-3-(methylsulfonylmethyl)aniline
CID 71862434
2-amino-3-methyl-N-[2-methyl-3-(methylsulfonylmethyl)phenyl]pentanamide
CID 119793659
[3-[[4-(hydroxymethyl)phenyl]methylamino]-2-methylphenyl]-pyrrolidin-1-ylmethanone
CID 110006598
[4-[(2-aminoanilino)methyl]phenyl]methanol
CID 107231520
2-[[4-(hydroxymethyl)phenyl]methylamino]-6-methylbenzonitrile
CID 107804618
N-[(4-imidazol-1-ylphenyl)methyl]-2-(methylsulfonylmethyl)aniline
CID 75385215
6-[[2-methyl-3-(methylsulfonylmethyl)phenyl]carbamoyl]pyridine-2-carboxylic acid
CID 146128325
3-(2-aminophenyl)-N-[2-methyl-3-(methylsulfonylmethyl)phenyl]propanamide
CID 120611008
2-methyl-3-N-[(4-methylphenyl)methyl]benzene-1,3-diamine
CID 55146226

Frequently Asked Questions

What is the IUPAC name of [4-[[2-methyl-3-(methylsulfonylmethyl)anilino]methyl]phenyl]methanol?
The IUPAC name of [4-[[2-methyl-3-(methylsulfonylmethyl)anilino]methyl]phenyl]methanol (CID 110006666) is [4-[[2-methyl-3-(methylsulfonylmethyl)anilino]methyl]phenyl]methanol.
What is the SMILES notation for [4-[[2-methyl-3-(methylsulfonylmethyl)anilino]methyl]phenyl]methanol?
The canonical SMILES for [4-[[2-methyl-3-(methylsulfonylmethyl)anilino]methyl]phenyl]methanol is Cc1c(CS(C)(=O)=O)cccc1NCc1ccc(CO)cc1.
What is the InChIKey of [4-[[2-methyl-3-(methylsulfonylmethyl)anilino]methyl]phenyl]methanol?
The InChIKey is SNFNOBJQEXFRSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3S/c1-13-16(12-22(2,20)21)4-3-5-17(13)18-10-14-6-8-15(11-19)9-7-14/h3-9,18-19H,10-12H2,1-2H3.
What are the key properties of [4-[[2-methyl-3-(methylsulfonylmethyl)anilino]methyl]phenyl]methanol?
[4-[[2-methyl-3-(methylsulfonylmethyl)anilino]methyl]phenyl]methanol has a molecular weight of 319.43 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-methyl-3-(methylsulfonylmethyl)anilino]methyl]phenyl]methanol is sourced from PubChem (CID 110006666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).