4-[(4-(Propylsulfonyl)piperazin-1-yl)methyl]aniline

C14H23N3O2S — CID 28273548

IUPAC4-[(4-propylsulfonylpiperazin-1-yl)methyl]aniline
SMILESCCCS(=O)(=O)N1CCN(CC1)CC2=CC=C(C=C2)N
InChIInChI=1S/C14H23N3O2S/c1-2-11-20(18,19)17-9-7-16(8-10-17)12-13-3-5-14(15)6-4-13/h3-6H,2,7-12,15H2,1H3
InChIKeyJXFHBXOSVAJQLP-UHFFFAOYSA-N
MW297.42 g/mol
LogP1.00
Rot. Bonds5

About 4-[(4-(Propylsulfonyl)piperazin-1-yl)methyl]aniline

4-[(4-(Propylsulfonyl)piperazin-1-yl)methyl]aniline (PubChem CID 28273548) has the molecular formula C14H23N3O2S and a molecular weight of 297.42 g/mol. Its IUPAC name is 4-[(4-propylsulfonylpiperazin-1-yl)methyl]aniline.

Molecular Properties

Compound Name4-[(4-(Propylsulfonyl)piperazin-1-yl)methyl]aniline
PubChem CID28273548
Molecular FormulaC14H23N3O2S
Molecular Weight297.42 g/mol
Exact Mass297.15
IUPAC Name4-[(4-propylsulfonylpiperazin-1-yl)methyl]aniline
SMILESCCCS(=O)(=O)N1CCN(CC1)CC2=CC=C(C=C2)N
InChIInChI=1S/C14H23N3O2S/c1-2-11-20(18,19)17-9-7-16(8-10-17)12-13-3-5-14(15)6-4-13/h3-6H,2,7-12,15H2,1H3
InChIKeyJXFHBXOSVAJQLP-UHFFFAOYSA-N
XLogP1.00
TPSA75.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity378

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-((4-Methylpiperazin-1-yl)methyl)aniline
CID 3153996
2-methyl-N-[4-(4-methylpiperazino)benzyl]benzenesulfonamide
CID 2738590
1-(Methylsulfonyl)-4-(4-nitrobenzyl)piperazine
CID 787153
1-(Benzylsulfonyl)-4-phenylpiperazine
CID 871639
4-[(4-Ethylpiperazin-1-yl)methyl]aniline
CID 1084996
N-[4-(4-methylpiperazino)benzyl]benzenesulfonamide
CID 2738589
Mls002638339
CID 224941
1-(Ethylsulfonyl)-4-phenylpiperazine
CID 230726
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

Frequently Asked Questions

What is the IUPAC name of 4-[(4-(Propylsulfonyl)piperazin-1-yl)methyl]aniline?
The IUPAC name of 4-[(4-(Propylsulfonyl)piperazin-1-yl)methyl]aniline (CID 28273548) is 4-[(4-propylsulfonylpiperazin-1-yl)methyl]aniline.
What is the SMILES notation for 4-[(4-(Propylsulfonyl)piperazin-1-yl)methyl]aniline?
The canonical SMILES for 4-[(4-(Propylsulfonyl)piperazin-1-yl)methyl]aniline is CCCS(=O)(=O)N1CCN(CC1)CC2=CC=C(C=C2)N.
What is the InChIKey of 4-[(4-(Propylsulfonyl)piperazin-1-yl)methyl]aniline?
The InChIKey is JXFHBXOSVAJQLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2S/c1-2-11-20(18,19)17-9-7-16(8-10-17)12-13-3-5-14(15)6-4-13/h3-6H,2,7-12,15H2,1H3.
What are the key properties of 4-[(4-(Propylsulfonyl)piperazin-1-yl)methyl]aniline?
4-[(4-(Propylsulfonyl)piperazin-1-yl)methyl]aniline has a molecular weight of 297.42 g/mol, XLogP of 1.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-(Propylsulfonyl)piperazin-1-yl)methyl]aniline is sourced from PubChem (CID 28273548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).