1-methylsulfonyl-4-phenylbutan-2-amine

C11H17NO2S — CID 115601043

IUPAC1-methylsulfonyl-4-phenylbutan-2-amine
SMILESCS(=O)(=O)CC(N)CCc1ccccc1
InChIInChI=1S/C11H17NO2S/c1-15(13,14)9-11(12)8-7-10-5-3-2-4-6-10/h2-6,11H,7-9,12H2,1H3
InChIKeyLEWQNEWDMDSVFU-UHFFFAOYSA-N
MW227.33 g/mol
LogP0.99
Rot. Bonds5

About 1-methylsulfonyl-4-phenylbutan-2-amine

1-methylsulfonyl-4-phenylbutan-2-amine (PubChem CID 115601043) has the molecular formula C11H17NO2S and a molecular weight of 227.33 g/mol. Its IUPAC name is 1-methylsulfonyl-4-phenylbutan-2-amine.

Molecular Properties

Compound Name1-methylsulfonyl-4-phenylbutan-2-amine
PubChem CID115601043
Molecular FormulaC11H17NO2S
Molecular Weight227.33 g/mol
Exact Mass227.10
IUPAC Name1-methylsulfonyl-4-phenylbutan-2-amine
SMILESCS(=O)(=O)CC(N)CCc1ccccc1
InChIInChI=1S/C11H17NO2S/c1-15(13,14)9-11(12)8-7-10-5-3-2-4-6-10/h2-6,11H,7-9,12H2,1H3
InChIKeyLEWQNEWDMDSVFU-UHFFFAOYSA-N
XLogP0.99
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-4-methylsulfonyl-1-phenylpentan-3-amine
CID 115794021
4-methylsulfonyl-1-phenylpentan-3-amine
CID 115794244
(3R)-1-phenylhexan-3-amine
CID 66612996
1,4-diphenylbutan-2-amine
CID 60820174
1-methylsulfonyl-5-phenylpentan-2-ol
CID 15270511
2-amino-4-phenylbutan-1-ol
CID 159249603
5-phenylpentane-1,3-diamine
CID 68702978
1-N,1-N-dimethyl-4-phenylbutane-1,2-diamine
CID 69151806
(2S)-4-phenylbutan-2-amine
CID 6994564
(2S,5R)-1,7-diphenylheptane-2,5-diamine
CID 126603451
2-amino-4-phenylbutan-1-ol;hydrochloride
CID 132647955
carbamic acid;4-phenylbutane-1,2-diamine
CID 70126726

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-4-phenylbutan-2-amine?
The IUPAC name of 1-methylsulfonyl-4-phenylbutan-2-amine (CID 115601043) is 1-methylsulfonyl-4-phenylbutan-2-amine.
What is the SMILES notation for 1-methylsulfonyl-4-phenylbutan-2-amine?
The canonical SMILES for 1-methylsulfonyl-4-phenylbutan-2-amine is CS(=O)(=O)CC(N)CCc1ccccc1.
What is the InChIKey of 1-methylsulfonyl-4-phenylbutan-2-amine?
The InChIKey is LEWQNEWDMDSVFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2S/c1-15(13,14)9-11(12)8-7-10-5-3-2-4-6-10/h2-6,11H,7-9,12H2,1H3.
What are the key properties of 1-methylsulfonyl-4-phenylbutan-2-amine?
1-methylsulfonyl-4-phenylbutan-2-amine has a molecular weight of 227.33 g/mol, XLogP of 0.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-4-phenylbutan-2-amine is sourced from PubChem (CID 115601043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).