4-(2,5-dimethylphenyl)sulfonyl-3-(methylamino)butan-1-ol

C13H21NO3S — CID 64898403

IUPAC4-(2,5-dimethylphenyl)sulfonyl-3-(methylamino)butan-1-ol
SMILESCNC(CCO)CS(=O)(=O)c1cc(C)ccc1C
InChIInChI=1S/C13H21NO3S/c1-10-4-5-11(2)13(8-10)18(16,17)9-12(14-3)6-7-15/h4-5,8,12,14-15H,6-7,9H2,1-3H3
InChIKeyOSTCOWNHTSVXSJ-UHFFFAOYSA-N
MW271.38 g/mol
LogP1.05
Rot. Bonds6

About 4-(2,5-dimethylphenyl)sulfonyl-3-(methylamino)butan-1-ol

4-(2,5-dimethylphenyl)sulfonyl-3-(methylamino)butan-1-ol (PubChem CID 64898403) has the molecular formula C13H21NO3S and a molecular weight of 271.38 g/mol. Its IUPAC name is 4-(2,5-dimethylphenyl)sulfonyl-3-(methylamino)butan-1-ol.

Molecular Properties

Compound Name4-(2,5-dimethylphenyl)sulfonyl-3-(methylamino)butan-1-ol
PubChem CID64898403
Molecular FormulaC13H21NO3S
Molecular Weight271.38 g/mol
Exact Mass271.12
IUPAC Name4-(2,5-dimethylphenyl)sulfonyl-3-(methylamino)butan-1-ol
SMILESCNC(CCO)CS(=O)(=O)c1cc(C)ccc1C
InChIInChI=1S/C13H21NO3S/c1-10-4-5-11(2)13(8-10)18(16,17)9-12(14-3)6-7-15/h4-5,8,12,14-15H,6-7,9H2,1-3H3
InChIKeyOSTCOWNHTSVXSJ-UHFFFAOYSA-N
XLogP1.05
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,5-dimethylphenyl)sulfonyl-N-ethylbutan-2-amine
CID 64640615
4-(2-fluorophenyl)sulfonyl-3-(methylamino)butan-1-ol
CID 64897786
1-(2,5-dimethylphenyl)sulfonyl-3,3-dimethylbutan-2-amine
CID 64640442
2-amino-3-(2,5-dimethylphenyl)sulfonylpropanoic acid
CID 65442837
N-(4-hydroxy-2-methylbutyl)-2,5-dimethylbenzenesulfonamide
CID 66108868
5-(2,5-dimethylphenyl)sulfonylpentan-1-ol
CID 111104889
3-(2,5-dimethylphenyl)sulfonyl-2,2-dimethylpropan-1-ol
CID 116853098
1-(2,5-dimethylphenyl)sulfonyl-3,3-dimethyl-N-propylbutan-2-amine
CID 64641013
4-(4-methylphenyl)sulfonyl-3-(propylamino)butan-1-ol
CID 64898401
N-[(2R)-1-hydroxypropan-2-yl]-2,5-dimethylbenzenesulfonamide
CID 39086779
3-(2,5-dimethylphenyl)-3-(methylamino)propan-1-ol
CID 64812187
N-[(2,5-dimethylphenyl)sulfonylmethyl]ethanamine
CID 117036341

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethylphenyl)sulfonyl-3-(methylamino)butan-1-ol?
The IUPAC name of 4-(2,5-dimethylphenyl)sulfonyl-3-(methylamino)butan-1-ol (CID 64898403) is 4-(2,5-dimethylphenyl)sulfonyl-3-(methylamino)butan-1-ol.
What is the SMILES notation for 4-(2,5-dimethylphenyl)sulfonyl-3-(methylamino)butan-1-ol?
The canonical SMILES for 4-(2,5-dimethylphenyl)sulfonyl-3-(methylamino)butan-1-ol is CNC(CCO)CS(=O)(=O)c1cc(C)ccc1C.
What is the InChIKey of 4-(2,5-dimethylphenyl)sulfonyl-3-(methylamino)butan-1-ol?
The InChIKey is OSTCOWNHTSVXSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3S/c1-10-4-5-11(2)13(8-10)18(16,17)9-12(14-3)6-7-15/h4-5,8,12,14-15H,6-7,9H2,1-3H3.
What are the key properties of 4-(2,5-dimethylphenyl)sulfonyl-3-(methylamino)butan-1-ol?
4-(2,5-dimethylphenyl)sulfonyl-3-(methylamino)butan-1-ol has a molecular weight of 271.38 g/mol, XLogP of 1.05, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethylphenyl)sulfonyl-3-(methylamino)butan-1-ol is sourced from PubChem (CID 64898403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).