5-methylsulfonyl-2-(4-propylpiperazin-1-yl)aniline

C14H23N3O2S — CID 43447932

IUPAC5-methylsulfonyl-2-(4-propylpiperazin-1-yl)aniline
SMILESCCCN1CCN(c2ccc(S(C)(=O)=O)cc2N)CC1
InChIInChI=1S/C14H23N3O2S/c1-3-6-16-7-9-17(10-8-16)14-5-4-12(11-13(14)15)20(2,18)19/h4-5,11H,3,6-10,15H2,1-2H3
InChIKeyQKCOOXUZHOVUBH-UHFFFAOYSA-N
MW297.42 g/mol
LogP1.20
Rot. Bonds4

About 5-methylsulfonyl-2-(4-propylpiperazin-1-yl)aniline

5-methylsulfonyl-2-(4-propylpiperazin-1-yl)aniline (PubChem CID 43447932) has the molecular formula C14H23N3O2S and a molecular weight of 297.42 g/mol. Its IUPAC name is 5-methylsulfonyl-2-(4-propylpiperazin-1-yl)aniline.

Molecular Properties

Compound Name5-methylsulfonyl-2-(4-propylpiperazin-1-yl)aniline
PubChem CID43447932
Molecular FormulaC14H23N3O2S
Molecular Weight297.42 g/mol
Exact Mass297.15
IUPAC Name5-methylsulfonyl-2-(4-propylpiperazin-1-yl)aniline
SMILESCCCN1CCN(c2ccc(S(C)(=O)=O)cc2N)CC1
InChIInChI=1S/C14H23N3O2S/c1-3-6-16-7-9-17(10-8-16)14-5-4-12(11-13(14)15)20(2,18)19/h4-5,11H,3,6-10,15H2,1-2H3
InChIKeyQKCOOXUZHOVUBH-UHFFFAOYSA-N
XLogP1.20
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methylsulfonyl-2-(4-propylpiperazin-1-yl)aniline?
The IUPAC name of 5-methylsulfonyl-2-(4-propylpiperazin-1-yl)aniline (CID 43447932) is 5-methylsulfonyl-2-(4-propylpiperazin-1-yl)aniline.
What is the SMILES notation for 5-methylsulfonyl-2-(4-propylpiperazin-1-yl)aniline?
The canonical SMILES for 5-methylsulfonyl-2-(4-propylpiperazin-1-yl)aniline is CCCN1CCN(c2ccc(S(C)(=O)=O)cc2N)CC1.
What is the InChIKey of 5-methylsulfonyl-2-(4-propylpiperazin-1-yl)aniline?
The InChIKey is QKCOOXUZHOVUBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2S/c1-3-6-16-7-9-17(10-8-16)14-5-4-12(11-13(14)15)20(2,18)19/h4-5,11H,3,6-10,15H2,1-2H3.
What are the key properties of 5-methylsulfonyl-2-(4-propylpiperazin-1-yl)aniline?
5-methylsulfonyl-2-(4-propylpiperazin-1-yl)aniline has a molecular weight of 297.42 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfonyl-2-(4-propylpiperazin-1-yl)aniline is sourced from PubChem (CID 43447932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).