3-[4-(3-methylbutyl)piperazin-1-yl]sulfonylaniline

C15H25N3O2S — CID 61141113

IUPAC3-[4-(3-methylbutyl)piperazin-1-yl]sulfonylaniline
SMILESCC(C)CCN1CCN(S(=O)(=O)c2cccc(N)c2)CC1
InChIInChI=1S/C15H25N3O2S/c1-13(2)6-7-17-8-10-18(11-9-17)21(19,20)15-5-3-4-14(16)12-15/h3-5,12-13H,6-11,16H2,1-2H3
InChIKeyNHBXONWBVOBHST-UHFFFAOYSA-N
MW311.45 g/mol
LogP1.62
Rot. Bonds5

About 3-[4-(3-methylbutyl)piperazin-1-yl]sulfonylaniline

3-[4-(3-methylbutyl)piperazin-1-yl]sulfonylaniline (PubChem CID 61141113) has the molecular formula C15H25N3O2S and a molecular weight of 311.45 g/mol. Its IUPAC name is 3-[4-(3-methylbutyl)piperazin-1-yl]sulfonylaniline.

Molecular Properties

Compound Name3-[4-(3-methylbutyl)piperazin-1-yl]sulfonylaniline
PubChem CID61141113
Molecular FormulaC15H25N3O2S
Molecular Weight311.45 g/mol
Exact Mass311.17
IUPAC Name3-[4-(3-methylbutyl)piperazin-1-yl]sulfonylaniline
SMILESCC(C)CCN1CCN(S(=O)(=O)c2cccc(N)c2)CC1
InChIInChI=1S/C15H25N3O2S/c1-13(2)6-7-17-8-10-18(11-9-17)21(19,20)15-5-3-4-14(16)12-15/h3-5,12-13H,6-11,16H2,1-2H3
InChIKeyNHBXONWBVOBHST-UHFFFAOYSA-N
XLogP1.62
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 ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-(azetidin-1-ylsulfonyl)aniline
CID 130546539
1-(4-chloro-3-methylphenyl)sulfonyl-4-(3-methylbutyl)piperazine
CID 113075058
methyl 2-[4-(3-aminophenyl)sulfonylpiperazin-1-yl]acetate
CID 61140997
1-(3-methylbutyl)-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazine
CID 113075040
1-(3,4-dimethoxyphenyl)sulfonyl-4-(3-methylbutyl)piperazine
CID 51260705
3-(azepan-1-ylsulfonyl)aniline
CID 5004919
3-(4-methylpiperidin-1-yl)sulfonylaniline
CID 3170436
1-(2-fluorophenyl)sulfonyl-4-(3-methylbutyl)piperazine;hydrochloride
CID 163331835
4-[4-(3-methylbutyl)piperazin-1-yl]sulfonyl-1H-pyrazol-5-amine
CID 61138449
1-(3-chlorophenyl)sulfonyl-4-(2-methylpropyl)piperazine;hydrochloride
CID 163331804
4-(3-aminophenyl)sulfonyl-N-ethylpiperazine-1-carboxamide
CID 61127355
1-[4-(3-aminophenyl)sulfonylpiperazin-1-yl]-2-methoxyethanone
CID 61109396

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-methylbutyl)piperazin-1-yl]sulfonylaniline?
The IUPAC name of 3-[4-(3-methylbutyl)piperazin-1-yl]sulfonylaniline (CID 61141113) is 3-[4-(3-methylbutyl)piperazin-1-yl]sulfonylaniline.
What is the SMILES notation for 3-[4-(3-methylbutyl)piperazin-1-yl]sulfonylaniline?
The canonical SMILES for 3-[4-(3-methylbutyl)piperazin-1-yl]sulfonylaniline is CC(C)CCN1CCN(S(=O)(=O)c2cccc(N)c2)CC1.
What is the InChIKey of 3-[4-(3-methylbutyl)piperazin-1-yl]sulfonylaniline?
The InChIKey is NHBXONWBVOBHST-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2S/c1-13(2)6-7-17-8-10-18(11-9-17)21(19,20)15-5-3-4-14(16)12-15/h3-5,12-13H,6-11,16H2,1-2H3.
What are the key properties of 3-[4-(3-methylbutyl)piperazin-1-yl]sulfonylaniline?
3-[4-(3-methylbutyl)piperazin-1-yl]sulfonylaniline has a molecular weight of 311.45 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-methylbutyl)piperazin-1-yl]sulfonylaniline is sourced from PubChem (CID 61141113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).