4-methylsulfonyl-N-(3-piperazin-1-ylpropyl)aniline

C14H23N3O2S — CID 43453302

IUPAC4-methylsulfonyl-N-(3-piperazin-1-ylpropyl)aniline
SMILESCS(=O)(=O)c1ccc(NCCCN2CCNCC2)cc1
InChIInChI=1S/C14H23N3O2S/c1-20(18,19)14-5-3-13(4-6-14)16-7-2-10-17-11-8-15-9-12-17/h3-6,15-16H,2,7-12H2,1H3
InChIKeyFMBPXWNVIQRXJG-UHFFFAOYSA-N
MW297.42 g/mol
LogP0.80
Rot. Bonds6

About 4-methylsulfonyl-N-(3-piperazin-1-ylpropyl)aniline

4-methylsulfonyl-N-(3-piperazin-1-ylpropyl)aniline (PubChem CID 43453302) has the molecular formula C14H23N3O2S and a molecular weight of 297.42 g/mol. Its IUPAC name is 4-methylsulfonyl-N-(3-piperazin-1-ylpropyl)aniline.

Molecular Properties

Compound Name4-methylsulfonyl-N-(3-piperazin-1-ylpropyl)aniline
PubChem CID43453302
Molecular FormulaC14H23N3O2S
Molecular Weight297.42 g/mol
Exact Mass297.15
IUPAC Name4-methylsulfonyl-N-(3-piperazin-1-ylpropyl)aniline
SMILESCS(=O)(=O)c1ccc(NCCCN2CCNCC2)cc1
InChIInChI=1S/C14H23N3O2S/c1-20(18,19)14-5-3-13(4-6-14)16-7-2-10-17-11-8-15-9-12-17/h3-6,15-16H,2,7-12H2,1H3
InChIKeyFMBPXWNVIQRXJG-UHFFFAOYSA-N
XLogP0.80
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[4-[(4-methylsulfonylphenyl)methyl]piperidin-1-yl]propyl]-4-propan-2-ylaniline
CID 18539013
N-methyl-N'-(4-methylsulfonylphenyl)butane-1,4-diamine
CID 115201713
N-(3-methylsulfinylpropyl)-4-methylsulfonylaniline
CID 113412235
1-(4-methylsulfonylphenyl)-3-piperazin-1-ylpropan-1-ol
CID 82265087
4-methylsulfonyl-N-nonylaniline
CID 43129285
N-(3,3-dimethylbutyl)-4-methylsulfonylaniline
CID 60911880
3,4-dimethyl-N-[3-[4-[(4-methylsulfonylphenyl)methyl]piperidin-1-yl]propyl]aniline;dihydrochloride
CID 18538584
3-fluoro-4-methyl-N-(3-piperazin-1-ylpropyl)benzenesulfonamide
CID 43607069
4-(2-piperazin-1-ylethylamino)benzoic acid
CID 62230184
2-methoxy-5-methylsulfonyl-N-(2-piperazin-1-ylethyl)benzenesulfonamide
CID 120999802
4-chloro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide
CID 43443247
4-iodo-N-(3-piperazin-1-ylpropyl)benzenesulfonamide
CID 43607064

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-N-(3-piperazin-1-ylpropyl)aniline?
The IUPAC name of 4-methylsulfonyl-N-(3-piperazin-1-ylpropyl)aniline (CID 43453302) is 4-methylsulfonyl-N-(3-piperazin-1-ylpropyl)aniline.
What is the SMILES notation for 4-methylsulfonyl-N-(3-piperazin-1-ylpropyl)aniline?
The canonical SMILES for 4-methylsulfonyl-N-(3-piperazin-1-ylpropyl)aniline is CS(=O)(=O)c1ccc(NCCCN2CCNCC2)cc1.
What is the InChIKey of 4-methylsulfonyl-N-(3-piperazin-1-ylpropyl)aniline?
The InChIKey is FMBPXWNVIQRXJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2S/c1-20(18,19)14-5-3-13(4-6-14)16-7-2-10-17-11-8-15-9-12-17/h3-6,15-16H,2,7-12H2,1H3.
What are the key properties of 4-methylsulfonyl-N-(3-piperazin-1-ylpropyl)aniline?
4-methylsulfonyl-N-(3-piperazin-1-ylpropyl)aniline has a molecular weight of 297.42 g/mol, XLogP of 0.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-N-(3-piperazin-1-ylpropyl)aniline is sourced from PubChem (CID 43453302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).