5-(4-methylpiperazin-1-yl)-2-propan-2-ylsulfonylaniline

C14H23N3O2S — CID 97046861

IUPAC5-(4-methylpiperazin-1-yl)-2-propan-2-ylsulfonylaniline
SMILESCC(C)S(=O)(=O)c1ccc(N2CCN(C)CC2)cc1N
InChIInChI=1S/C14H23N3O2S/c1-11(2)20(18,19)14-5-4-12(10-13(14)15)17-8-6-16(3)7-9-17/h4-5,10-11H,6-9,15H2,1-3H3
InChIKeyGOGPLCBXOCIPFE-UHFFFAOYSA-N
MW297.42 g/mol
LogP1.20
Rot. Bonds3

About 5-(4-methylpiperazin-1-yl)-2-propan-2-ylsulfonylaniline

5-(4-methylpiperazin-1-yl)-2-propan-2-ylsulfonylaniline (PubChem CID 97046861) has the molecular formula C14H23N3O2S and a molecular weight of 297.42 g/mol. Its IUPAC name is 5-(4-methylpiperazin-1-yl)-2-propan-2-ylsulfonylaniline.

Molecular Properties

Compound Name5-(4-methylpiperazin-1-yl)-2-propan-2-ylsulfonylaniline
PubChem CID97046861
Molecular FormulaC14H23N3O2S
Molecular Weight297.42 g/mol
Exact Mass297.15
IUPAC Name5-(4-methylpiperazin-1-yl)-2-propan-2-ylsulfonylaniline
SMILESCC(C)S(=O)(=O)c1ccc(N2CCN(C)CC2)cc1N
InChIInChI=1S/C14H23N3O2S/c1-11(2)20(18,19)14-5-4-12(10-13(14)15)17-8-6-16(3)7-9-17/h4-5,10-11H,6-9,15H2,1-3H3
InChIKeyGOGPLCBXOCIPFE-UHFFFAOYSA-N
XLogP1.20
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
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-(4-methylpiperazin-1-yl)-2-propan-2-ylsulfonylaniline?
The IUPAC name of 5-(4-methylpiperazin-1-yl)-2-propan-2-ylsulfonylaniline (CID 97046861) is 5-(4-methylpiperazin-1-yl)-2-propan-2-ylsulfonylaniline.
What is the SMILES notation for 5-(4-methylpiperazin-1-yl)-2-propan-2-ylsulfonylaniline?
The canonical SMILES for 5-(4-methylpiperazin-1-yl)-2-propan-2-ylsulfonylaniline is CC(C)S(=O)(=O)c1ccc(N2CCN(C)CC2)cc1N.
What is the InChIKey of 5-(4-methylpiperazin-1-yl)-2-propan-2-ylsulfonylaniline?
The InChIKey is GOGPLCBXOCIPFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2S/c1-11(2)20(18,19)14-5-4-12(10-13(14)15)17-8-6-16(3)7-9-17/h4-5,10-11H,6-9,15H2,1-3H3.
What are the key properties of 5-(4-methylpiperazin-1-yl)-2-propan-2-ylsulfonylaniline?
5-(4-methylpiperazin-1-yl)-2-propan-2-ylsulfonylaniline has a molecular weight of 297.42 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylpiperazin-1-yl)-2-propan-2-ylsulfonylaniline is sourced from PubChem (CID 97046861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).