2-methylsulfonyl-N-(3-phenylcyclobutyl)aniline

C17H19NO2S — CID 43724687

IUPAC2-methylsulfonyl-N-(3-phenylcyclobutyl)aniline
SMILESCS(=O)(=O)c1ccccc1NC1CC(c2ccccc2)C1
InChIInChI=1S/C17H19NO2S/c1-21(19,20)17-10-6-5-9-16(17)18-15-11-14(12-15)13-7-3-2-4-8-13/h2-10,14-15,18H,11-12H2,1H3
InChIKeyCATSAEIIVRWOKP-UHFFFAOYSA-N
MW301.41 g/mol
LogP3.45
Rot. Bonds4

About 2-methylsulfonyl-N-(3-phenylcyclobutyl)aniline

2-methylsulfonyl-N-(3-phenylcyclobutyl)aniline (PubChem CID 43724687) has the molecular formula C17H19NO2S and a molecular weight of 301.41 g/mol. Its IUPAC name is 2-methylsulfonyl-N-(3-phenylcyclobutyl)aniline.

Molecular Properties

Compound Name2-methylsulfonyl-N-(3-phenylcyclobutyl)aniline
PubChem CID43724687
Molecular FormulaC17H19NO2S
Molecular Weight301.41 g/mol
Exact Mass301.11
IUPAC Name2-methylsulfonyl-N-(3-phenylcyclobutyl)aniline
SMILESCS(=O)(=O)c1ccccc1NC1CC(c2ccccc2)C1
InChIInChI=1S/C17H19NO2S/c1-21(19,20)17-10-6-5-9-16(17)18-15-11-14(12-15)13-7-3-2-4-8-13/h2-10,14-15,18H,11-12H2,1H3
InChIKeyCATSAEIIVRWOKP-UHFFFAOYSA-N
XLogP3.45
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(benzenesulfonyl)-N-methyl-5-phenylaniline
CID 68014793
3-[(3-methylbenzyl)sulfanyl]-1lambda~6~,4-benzothiazine-1,1(4H)-dione
CID 1490964
N-benzyl-2-(phenethylamino)benzenesulfonamide
CID 44601980
Benzenesulfonic acid, (1,3,5,7-tetramethyloctyl)-, compd. with N-methylcyclohexanamine (1:1)
CID 73557345
N-benzyl-2-(octylamino)benzenesulfonamide
CID 44601979
4-((1,1-dioxidotetrahydrothio-phen-3-yl)amino)-N-(4-ethylphenyl)-N-isobuytl-3-(S-methylsulfonimidoyl) benzenesulfonamide
CID 121429357
N-(4-ethylphenyl)-N-isobutyl-3-(S-methylsulfonimidoyl)-4-((thietan-3-ylmethyl)amino)benzene-sulfonamide
CID 121429371
3-Phenyl-1lambda~6~,4-benzothiazine-1,1(4H)-dione
CID 12695092
N-benzyl-2-(prop-2-enylamino)benzenesulfonamide
CID 44601981
N-(cyclohexylmethyl)-2-methyl-3-(methylsulfonylmethyl)aniline
CID 71862434
4'-Amino-4-n-propylamino-2-methyldiphenylsulfone
CID 127926
4-{[4-(Methylsulfanyl)benzyl]amino}benzenesulfonamide
CID 834640

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-N-(3-phenylcyclobutyl)aniline?
The IUPAC name of 2-methylsulfonyl-N-(3-phenylcyclobutyl)aniline (CID 43724687) is 2-methylsulfonyl-N-(3-phenylcyclobutyl)aniline.
What is the SMILES notation for 2-methylsulfonyl-N-(3-phenylcyclobutyl)aniline?
The canonical SMILES for 2-methylsulfonyl-N-(3-phenylcyclobutyl)aniline is CS(=O)(=O)c1ccccc1NC1CC(c2ccccc2)C1.
What is the InChIKey of 2-methylsulfonyl-N-(3-phenylcyclobutyl)aniline?
The InChIKey is CATSAEIIVRWOKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2S/c1-21(19,20)17-10-6-5-9-16(17)18-15-11-14(12-15)13-7-3-2-4-8-13/h2-10,14-15,18H,11-12H2,1H3.
What are the key properties of 2-methylsulfonyl-N-(3-phenylcyclobutyl)aniline?
2-methylsulfonyl-N-(3-phenylcyclobutyl)aniline has a molecular weight of 301.41 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-N-(3-phenylcyclobutyl)aniline is sourced from PubChem (CID 43724687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).