3-[4-[(4-aminophenyl)methyl]piperazin-1-yl]sulfonylpropan-1-ol

C14H23N3O3S — CID 157458751

IUPAC3-[4-[(4-aminophenyl)methyl]piperazin-1-yl]sulfonylpropan-1-ol
SMILESNc1ccc(CN2CCN(S(=O)(=O)CCCO)CC2)cc1
InChIInChI=1S/C14H23N3O3S/c15-14-4-2-13(3-5-14)12-16-6-8-17(9-7-16)21(19,20)11-1-10-18/h2-5,18H,1,6-12,15H2
InChIKeyRJVIUGNBWAJMNT-UHFFFAOYSA-N
MW313.42 g/mol
LogP0.10
Rot. Bonds6

About 3-[4-[(4-aminophenyl)methyl]piperazin-1-yl]sulfonylpropan-1-ol

3-[4-[(4-aminophenyl)methyl]piperazin-1-yl]sulfonylpropan-1-ol (PubChem CID 157458751) has the molecular formula C14H23N3O3S and a molecular weight of 313.42 g/mol. Its IUPAC name is 3-[4-[(4-aminophenyl)methyl]piperazin-1-yl]sulfonylpropan-1-ol.

Molecular Properties

Compound Name3-[4-[(4-aminophenyl)methyl]piperazin-1-yl]sulfonylpropan-1-ol
PubChem CID157458751
Molecular FormulaC14H23N3O3S
Molecular Weight313.42 g/mol
Exact Mass313.15
IUPAC Name3-[4-[(4-aminophenyl)methyl]piperazin-1-yl]sulfonylpropan-1-ol
SMILESNc1ccc(CN2CCN(S(=O)(=O)CCCO)CC2)cc1
InChIInChI=1S/C14H23N3O3S/c15-14-4-2-13(3-5-14)12-16-6-8-17(9-7-16)21(19,20)11-1-10-18/h2-5,18H,1,6-12,15H2
InChIKeyRJVIUGNBWAJMNT-UHFFFAOYSA-N
XLogP0.10
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 50.10
H-Bond Donors ≤ 52
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

1-benzyl-4-(3-phenylpropylsulfonyl)piperazine
CID 113073931
1-(4-chlorobutylsulfonyl)-4-(pyridin-4-ylmethyl)piperazine
CID 116815226
1-[(4-ethylphenyl)methyl]-4-ethylsulfonylpiperazine
CID 770584
1-[(4-fluorophenyl)methyl]-4-propylsulfonylpiperazine
CID 770688
1-[(4-bromophenyl)methyl]-4-propylsulfonylpiperazine;oxalic acid
CID 2902415
4-(azacyclododec-1-ylmethyl)aniline
CID 70405299
1-[(4-methylphenyl)methyl]-4-(2-phenylethylsulfonyl)piperazine
CID 110398775
1-[(4-chlorophenyl)methyl]-4-ethylsulfonylpiperazine;oxalic acid
CID 2901979
1-ethylsulfonyl-4-[(4-methylsulfanylphenyl)methyl]piperazine
CID 719602
1-[4-[(4-aminophenyl)methyl]piperazin-1-yl]propan-1-one
CID 28917407
1-(1,3-benzodioxol-5-ylmethyl)-4-butylsulfonylpiperazine
CID 17375846
4-[(1-oxo-1,4-thiazinan-4-yl)methyl]aniline
CID 22569471

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-aminophenyl)methyl]piperazin-1-yl]sulfonylpropan-1-ol?
The IUPAC name of 3-[4-[(4-aminophenyl)methyl]piperazin-1-yl]sulfonylpropan-1-ol (CID 157458751) is 3-[4-[(4-aminophenyl)methyl]piperazin-1-yl]sulfonylpropan-1-ol.
What is the SMILES notation for 3-[4-[(4-aminophenyl)methyl]piperazin-1-yl]sulfonylpropan-1-ol?
The canonical SMILES for 3-[4-[(4-aminophenyl)methyl]piperazin-1-yl]sulfonylpropan-1-ol is Nc1ccc(CN2CCN(S(=O)(=O)CCCO)CC2)cc1.
What is the InChIKey of 3-[4-[(4-aminophenyl)methyl]piperazin-1-yl]sulfonylpropan-1-ol?
The InChIKey is RJVIUGNBWAJMNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3S/c15-14-4-2-13(3-5-14)12-16-6-8-17(9-7-16)21(19,20)11-1-10-18/h2-5,18H,1,6-12,15H2.
What are the key properties of 3-[4-[(4-aminophenyl)methyl]piperazin-1-yl]sulfonylpropan-1-ol?
3-[4-[(4-aminophenyl)methyl]piperazin-1-yl]sulfonylpropan-1-ol has a molecular weight of 313.42 g/mol, XLogP of 0.10, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-aminophenyl)methyl]piperazin-1-yl]sulfonylpropan-1-ol is sourced from PubChem (CID 157458751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).