1-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]butan-2-amine

C15H25N3O2S — CID 63794003

IUPAC1-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]butan-2-amine
SMILESCCC(N)Cc1ccccc1N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C15H25N3O2S/c1-3-14(16)12-13-6-4-5-7-15(13)17-8-10-18(11-9-17)21(2,19)20/h4-7,14H,3,8-12,16H2,1-2H3
InChIKeyZSJOLYCQALYQQH-UHFFFAOYSA-N
MW311.45 g/mol
LogP1.05
Rot. Bonds5

About 1-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]butan-2-amine

1-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]butan-2-amine (PubChem CID 63794003) has the molecular formula C15H25N3O2S and a molecular weight of 311.45 g/mol. Its IUPAC name is 1-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]butan-2-amine.

Molecular Properties

Compound Name1-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]butan-2-amine
PubChem CID63794003
Molecular FormulaC15H25N3O2S
Molecular Weight311.45 g/mol
Exact Mass311.17
IUPAC Name1-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]butan-2-amine
SMILESCCC(N)Cc1ccccc1N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C15H25N3O2S/c1-3-14(16)12-13-6-4-5-7-15(13)17-8-10-18(11-9-17)21(2,19)20/h4-7,14H,3,8-12,16H2,1-2H3
InChIKeyZSJOLYCQALYQQH-UHFFFAOYSA-N
XLogP1.05
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-pyrrolidin-1-ylphenyl)butan-2-amine
CID 63787070
1-[2-(4-ethyl-4-methylpiperidin-1-yl)phenyl]butan-2-amine
CID 63793471
(1R)-1-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]propan-1-ol
CID 103960112
1-[2-(3,4-dimethylpiperazin-1-yl)phenyl]butan-2-amine
CID 63794140
1-[2-(4,4-dimethylazepan-1-yl)phenyl]butan-2-amine
CID 65286445
1-[2-[4-(methoxymethyl)piperidin-1-yl]phenyl]butan-2-amine
CID 63980496
1-(2-methylsulfanylphenyl)-4-methylsulfonylpiperazine
CID 3824582
1-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]butan-2-amine
CID 66371244
1-[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)phenyl]butan-2-amine
CID 64579290
2-(4-methylsulfonylpiperazin-1-yl)benzamide
CID 153409878
N-methyl-2-(4-methylsulfonylpiperazin-1-yl)aniline
CID 71142174
1-[2-fluoro-6-(4-methylsulfonylpiperazin-1-yl)phenyl]ethanamine
CID 62993795

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]butan-2-amine?
The IUPAC name of 1-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]butan-2-amine (CID 63794003) is 1-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]butan-2-amine.
What is the SMILES notation for 1-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]butan-2-amine?
The canonical SMILES for 1-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]butan-2-amine is CCC(N)Cc1ccccc1N1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of 1-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]butan-2-amine?
The InChIKey is ZSJOLYCQALYQQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2S/c1-3-14(16)12-13-6-4-5-7-15(13)17-8-10-18(11-9-17)21(2,19)20/h4-7,14H,3,8-12,16H2,1-2H3.
What are the key properties of 1-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]butan-2-amine?
1-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]butan-2-amine has a molecular weight of 311.45 g/mol, XLogP of 1.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]butan-2-amine is sourced from PubChem (CID 63794003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).