1-N,1-N-dimethyl-2-(4-methylpiperazin-1-yl)sulfonylbenzene-1,4-diamine

C13H22N4O2S — CID 28796172

IUPAC1-N,1-N-dimethyl-2-(4-methylpiperazin-1-yl)sulfonylbenzene-1,4-diamine
SMILESCN1CCN(S(=O)(=O)c2cc(N)ccc2N(C)C)CC1
InChIInChI=1S/C13H22N4O2S/c1-15(2)12-5-4-11(14)10-13(12)20(18,19)17-8-6-16(3)7-9-17/h4-5,10H,6-9,14H2,1-3H3
InChIKeyNLWPXUYPIIHTQX-UHFFFAOYSA-N
MW298.41 g/mol
LogP0.27
Rot. Bonds3

About 1-N,1-N-dimethyl-2-(4-methylpiperazin-1-yl)sulfonylbenzene-1,4-diamine

1-N,1-N-dimethyl-2-(4-methylpiperazin-1-yl)sulfonylbenzene-1,4-diamine (PubChem CID 28796172) has the molecular formula C13H22N4O2S and a molecular weight of 298.41 g/mol. Its IUPAC name is 1-N,1-N-dimethyl-2-(4-methylpiperazin-1-yl)sulfonylbenzene-1,4-diamine.

Molecular Properties

Compound Name1-N,1-N-dimethyl-2-(4-methylpiperazin-1-yl)sulfonylbenzene-1,4-diamine
PubChem CID28796172
Molecular FormulaC13H22N4O2S
Molecular Weight298.41 g/mol
Exact Mass298.15
IUPAC Name1-N,1-N-dimethyl-2-(4-methylpiperazin-1-yl)sulfonylbenzene-1,4-diamine
SMILESCN1CCN(S(=O)(=O)c2cc(N)ccc2N(C)C)CC1
InChIInChI=1S/C13H22N4O2S/c1-15(2)12-5-4-11(14)10-13(12)20(18,19)17-8-6-16(3)7-9-17/h4-5,10H,6-9,14H2,1-3H3
InChIKeyNLWPXUYPIIHTQX-UHFFFAOYSA-N
XLogP0.27
TPSA69.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N,1-N-dimethyl-2-(4-methylpiperazin-1-yl)sulfonylbenzene-1,4-diamine?
The IUPAC name of 1-N,1-N-dimethyl-2-(4-methylpiperazin-1-yl)sulfonylbenzene-1,4-diamine (CID 28796172) is 1-N,1-N-dimethyl-2-(4-methylpiperazin-1-yl)sulfonylbenzene-1,4-diamine.
What is the SMILES notation for 1-N,1-N-dimethyl-2-(4-methylpiperazin-1-yl)sulfonylbenzene-1,4-diamine?
The canonical SMILES for 1-N,1-N-dimethyl-2-(4-methylpiperazin-1-yl)sulfonylbenzene-1,4-diamine is CN1CCN(S(=O)(=O)c2cc(N)ccc2N(C)C)CC1.
What is the InChIKey of 1-N,1-N-dimethyl-2-(4-methylpiperazin-1-yl)sulfonylbenzene-1,4-diamine?
The InChIKey is NLWPXUYPIIHTQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2S/c1-15(2)12-5-4-11(14)10-13(12)20(18,19)17-8-6-16(3)7-9-17/h4-5,10H,6-9,14H2,1-3H3.
What are the key properties of 1-N,1-N-dimethyl-2-(4-methylpiperazin-1-yl)sulfonylbenzene-1,4-diamine?
1-N,1-N-dimethyl-2-(4-methylpiperazin-1-yl)sulfonylbenzene-1,4-diamine has a molecular weight of 298.41 g/mol, XLogP of 0.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N-dimethyl-2-(4-methylpiperazin-1-yl)sulfonylbenzene-1,4-diamine is sourced from PubChem (CID 28796172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).