5-methyl-2-[4-(2-methylpropyl)piperazin-1-yl]sulfonylaniline

C15H25N3O2S — CID 61138407

IUPAC5-methyl-2-[4-(2-methylpropyl)piperazin-1-yl]sulfonylaniline
SMILESCc1ccc(S(=O)(=O)N2CCN(CC(C)C)CC2)c(N)c1
InChIInChI=1S/C15H25N3O2S/c1-12(2)11-17-6-8-18(9-7-17)21(19,20)15-5-4-13(3)10-14(15)16/h4-5,10,12H,6-9,11,16H2,1-3H3
InChIKeyCNMKGJKJKPANJH-UHFFFAOYSA-N
MW311.45 g/mol
LogP1.54
Rot. Bonds4

About 5-methyl-2-[4-(2-methylpropyl)piperazin-1-yl]sulfonylaniline

5-methyl-2-[4-(2-methylpropyl)piperazin-1-yl]sulfonylaniline (PubChem CID 61138407) has the molecular formula C15H25N3O2S and a molecular weight of 311.45 g/mol. Its IUPAC name is 5-methyl-2-[4-(2-methylpropyl)piperazin-1-yl]sulfonylaniline.

Molecular Properties

Compound Name5-methyl-2-[4-(2-methylpropyl)piperazin-1-yl]sulfonylaniline
PubChem CID61138407
Molecular FormulaC15H25N3O2S
Molecular Weight311.45 g/mol
Exact Mass311.17
IUPAC Name5-methyl-2-[4-(2-methylpropyl)piperazin-1-yl]sulfonylaniline
SMILESCc1ccc(S(=O)(=O)N2CCN(CC(C)C)CC2)c(N)c1
InChIInChI=1S/C15H25N3O2S/c1-12(2)11-17-6-8-18(9-7-17)21(19,20)15-5-4-13(3)10-14(15)16/h4-5,10,12H,6-9,11,16H2,1-3H3
InChIKeyCNMKGJKJKPANJH-UHFFFAOYSA-N
XLogP1.54
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methyl-2-[4-(2-methylpropyl)piperazin-1-yl]sulfonylaniline?
The IUPAC name of 5-methyl-2-[4-(2-methylpropyl)piperazin-1-yl]sulfonylaniline (CID 61138407) is 5-methyl-2-[4-(2-methylpropyl)piperazin-1-yl]sulfonylaniline.
What is the SMILES notation for 5-methyl-2-[4-(2-methylpropyl)piperazin-1-yl]sulfonylaniline?
The canonical SMILES for 5-methyl-2-[4-(2-methylpropyl)piperazin-1-yl]sulfonylaniline is Cc1ccc(S(=O)(=O)N2CCN(CC(C)C)CC2)c(N)c1.
What is the InChIKey of 5-methyl-2-[4-(2-methylpropyl)piperazin-1-yl]sulfonylaniline?
The InChIKey is CNMKGJKJKPANJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2S/c1-12(2)11-17-6-8-18(9-7-17)21(19,20)15-5-4-13(3)10-14(15)16/h4-5,10,12H,6-9,11,16H2,1-3H3.
What are the key properties of 5-methyl-2-[4-(2-methylpropyl)piperazin-1-yl]sulfonylaniline?
5-methyl-2-[4-(2-methylpropyl)piperazin-1-yl]sulfonylaniline has a molecular weight of 311.45 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[4-(2-methylpropyl)piperazin-1-yl]sulfonylaniline is sourced from PubChem (CID 61138407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).