4-[4-(4-methylsulfonylpiperazin-1-yl)butan-2-yl]aniline

C15H25N3O2S — CID 104501653

IUPAC4-[4-(4-methylsulfonylpiperazin-1-yl)butan-2-yl]aniline
SMILESCC(CCN1CCN(S(C)(=O)=O)CC1)c1ccc(N)cc1
InChIInChI=1S/C15H25N3O2S/c1-13(14-3-5-15(16)6-4-14)7-8-17-9-11-18(12-10-17)21(2,19)20/h3-6,13H,7-12,16H2,1-2H3
InChIKeyBXPHDJWCWKRKCX-UHFFFAOYSA-N
MW311.45 g/mol
LogP1.34
Rot. Bonds5

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

4-[4-(4-methylsulfonylpiperazin-1-yl)butan-2-yl]aniline (PubChem CID 104501653) has the molecular formula C15H25N3O2S and a molecular weight of 311.45 g/mol. Its IUPAC name is 4-[4-(4-methylsulfonylpiperazin-1-yl)butan-2-yl]aniline.

Molecular Properties

Compound Name4-[4-(4-methylsulfonylpiperazin-1-yl)butan-2-yl]aniline
PubChem CID104501653
Molecular FormulaC15H25N3O2S
Molecular Weight311.45 g/mol
Exact Mass311.17
IUPAC Name4-[4-(4-methylsulfonylpiperazin-1-yl)butan-2-yl]aniline
SMILESCC(CCN1CCN(S(C)(=O)=O)CC1)c1ccc(N)cc1
InChIInChI=1S/C15H25N3O2S/c1-13(14-3-5-15(16)6-4-14)7-8-17-9-11-18(12-10-17)21(2,19)20/h3-6,13H,7-12,16H2,1-2H3
InChIKeyBXPHDJWCWKRKCX-UHFFFAOYSA-N
XLogP1.34
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 ≤ 51.34
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

4-((4-Methylpiperazin-1-yl)methyl)aniline
CID 3153996
1-(Methylsulfonyl)-4-(4-nitrobenzyl)piperazine
CID 787153
3-((S)-1-Propyl-piperidin-3-yl)-phenylamine
CID 10013665
A-395N
CID 123132222
4-[(4-Ethylpiperazin-1-yl)methyl]aniline
CID 1084996
Mls002638339
CID 224941
N-{4-[4-(4-Benzyl-piperidin-1-yl)-but-1-ynyl]-phenyl}-methanesulfonamide
CID 10715785
N-{4-[3-(4-Benzyl-piperidin-1-yl)-prop-1-ynyl]-phenyl}-methanesulfonamide
CID 10833784
N-[4-[2-[benzyl(methyl)amino]ethyl]phenyl]methanesulfonamide
CID 11782125
N-(4-{[(4-Phenyl-piperazin-2-ylmethyl)-amino]-methyl}-phenyl)-methanesulfonamide
CID 14998846
N-[3-[(1R,5S)-6-ethyl-3-hexyl-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide
CID 57398433
N-{4-[5-(4-Benzyl-piperidin-1-yl)-pent-1-ynyl]-phenyl}-methanesulfonamide
CID 10645264

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methylsulfonylpiperazin-1-yl)butan-2-yl]aniline?
The IUPAC name of 4-[4-(4-methylsulfonylpiperazin-1-yl)butan-2-yl]aniline (CID 104501653) is 4-[4-(4-methylsulfonylpiperazin-1-yl)butan-2-yl]aniline.
What is the SMILES notation for 4-[4-(4-methylsulfonylpiperazin-1-yl)butan-2-yl]aniline?
The canonical SMILES for 4-[4-(4-methylsulfonylpiperazin-1-yl)butan-2-yl]aniline is CC(CCN1CCN(S(C)(=O)=O)CC1)c1ccc(N)cc1.
What is the InChIKey of 4-[4-(4-methylsulfonylpiperazin-1-yl)butan-2-yl]aniline?
The InChIKey is BXPHDJWCWKRKCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2S/c1-13(14-3-5-15(16)6-4-14)7-8-17-9-11-18(12-10-17)21(2,19)20/h3-6,13H,7-12,16H2,1-2H3.
What are the key properties of 4-[4-(4-methylsulfonylpiperazin-1-yl)butan-2-yl]aniline?
4-[4-(4-methylsulfonylpiperazin-1-yl)butan-2-yl]aniline has a molecular weight of 311.45 g/mol, XLogP of 1.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methylsulfonylpiperazin-1-yl)butan-2-yl]aniline is sourced from PubChem (CID 104501653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).