3-methylsulfonyl-1-(4-phenyl-1,3-thiazol-2-yl)butan-2-amine

C14H18N2O2S2 — CID 105006711

IUPAC3-methylsulfonyl-1-(4-phenyl-1,3-thiazol-2-yl)butan-2-amine
SMILESCC(C(N)Cc1nc(-c2ccccc2)cs1)S(C)(=O)=O
InChIInChI=1S/C14H18N2O2S2/c1-10(20(2,17)18)12(15)8-14-16-13(9-19-14)11-6-4-3-5-7-11/h3-7,9-10,12H,8,15H2,1-2H3
InChIKeyPWNJGVNHEKMOCV-UHFFFAOYSA-N
MW310.44 g/mol
LogP2.11
Rot. Bonds5

About 3-methylsulfonyl-1-(4-phenyl-1,3-thiazol-2-yl)butan-2-amine

3-methylsulfonyl-1-(4-phenyl-1,3-thiazol-2-yl)butan-2-amine (PubChem CID 105006711) has the molecular formula C14H18N2O2S2 and a molecular weight of 310.44 g/mol. Its IUPAC name is 3-methylsulfonyl-1-(4-phenyl-1,3-thiazol-2-yl)butan-2-amine.

Molecular Properties

Compound Name3-methylsulfonyl-1-(4-phenyl-1,3-thiazol-2-yl)butan-2-amine
PubChem CID105006711
Molecular FormulaC14H18N2O2S2
Molecular Weight310.44 g/mol
Exact Mass310.08
IUPAC Name3-methylsulfonyl-1-(4-phenyl-1,3-thiazol-2-yl)butan-2-amine
SMILESCC(C(N)Cc1nc(-c2ccccc2)cs1)S(C)(=O)=O
InChIInChI=1S/C14H18N2O2S2/c1-10(20(2,17)18)12(15)8-14-16-13(9-19-14)11-6-4-3-5-7-11/h3-7,9-10,12H,8,15H2,1-2H3
InChIKeyPWNJGVNHEKMOCV-UHFFFAOYSA-N
XLogP2.11
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[3-methylsulfonyl-1-(4-phenyl-1,3-thiazol-2-yl)butan-2-yl]hydrazine
CID 105320678
3-methyl-1-(4-phenyl-1,3-thiazol-2-yl)hexan-2-amine
CID 105006692
2-(methylsulfonylmethyl)-4-phenyl-1,3-thiazole
CID 66972700
1-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]propan-2-amine
CID 62652676
2,3-dimethyl-4-(4-phenyl-1,3-thiazol-2-yl)butan-1-amine
CID 81010215
4-methyl-1-(4-phenyl-1,3-thiazol-2-yl)pentane-2,3-diol
CID 103456577
1-(2-methylpropylsulfanyl)-3-(4-phenyl-1,3-thiazol-2-yl)propan-2-amine
CID 79819598
methyl (4-phenyl-1,3-thiazol-2-yl)methanesulfonate
CID 175209134
1-(3-ethylthiophen-2-yl)-2-(4-phenyl-1,3-thiazol-2-yl)ethanamine
CID 105006670
2,3-dimethyl-1-(4-phenyl-1,3-thiazol-2-yl)butan-2-amine
CID 79820016
2-fluoro-3-(4-phenyl-1,3-thiazol-2-yl)propanoic acid
CID 79817950
N,3-dimethyl-4-(4-phenyl-1,3-thiazol-2-yl)butan-1-amine
CID 81012409

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-1-(4-phenyl-1,3-thiazol-2-yl)butan-2-amine?
The IUPAC name of 3-methylsulfonyl-1-(4-phenyl-1,3-thiazol-2-yl)butan-2-amine (CID 105006711) is 3-methylsulfonyl-1-(4-phenyl-1,3-thiazol-2-yl)butan-2-amine.
What is the SMILES notation for 3-methylsulfonyl-1-(4-phenyl-1,3-thiazol-2-yl)butan-2-amine?
The canonical SMILES for 3-methylsulfonyl-1-(4-phenyl-1,3-thiazol-2-yl)butan-2-amine is CC(C(N)Cc1nc(-c2ccccc2)cs1)S(C)(=O)=O.
What is the InChIKey of 3-methylsulfonyl-1-(4-phenyl-1,3-thiazol-2-yl)butan-2-amine?
The InChIKey is PWNJGVNHEKMOCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S2/c1-10(20(2,17)18)12(15)8-14-16-13(9-19-14)11-6-4-3-5-7-11/h3-7,9-10,12H,8,15H2,1-2H3.
What are the key properties of 3-methylsulfonyl-1-(4-phenyl-1,3-thiazol-2-yl)butan-2-amine?
3-methylsulfonyl-1-(4-phenyl-1,3-thiazol-2-yl)butan-2-amine has a molecular weight of 310.44 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-1-(4-phenyl-1,3-thiazol-2-yl)butan-2-amine is sourced from PubChem (CID 105006711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).