5-amino-2-(4-cyclopropylpiperazin-1-yl)sulfonylbenzonitrile

C14H18N4O2S — CID 61139712

IUPAC5-amino-2-(4-cyclopropylpiperazin-1-yl)sulfonylbenzonitrile
SMILESN#Cc1cc(N)ccc1S(=O)(=O)N1CCN(C2CC2)CC1
InChIInChI=1S/C14H18N4O2S/c15-10-11-9-12(16)1-4-14(11)21(19,20)18-7-5-17(6-8-18)13-2-3-13/h1,4,9,13H,2-3,5-8,16H2
InChIKeyAMZCEQUFNJHYLM-UHFFFAOYSA-N
MW306.39 g/mol
LogP0.61
Rot. Bonds3

About 5-amino-2-(4-cyclopropylpiperazin-1-yl)sulfonylbenzonitrile

5-amino-2-(4-cyclopropylpiperazin-1-yl)sulfonylbenzonitrile (PubChem CID 61139712) has the molecular formula C14H18N4O2S and a molecular weight of 306.39 g/mol. Its IUPAC name is 5-amino-2-(4-cyclopropylpiperazin-1-yl)sulfonylbenzonitrile.

Molecular Properties

Compound Name5-amino-2-(4-cyclopropylpiperazin-1-yl)sulfonylbenzonitrile
PubChem CID61139712
Molecular FormulaC14H18N4O2S
Molecular Weight306.39 g/mol
Exact Mass306.12
IUPAC Name5-amino-2-(4-cyclopropylpiperazin-1-yl)sulfonylbenzonitrile
SMILESN#Cc1cc(N)ccc1S(=O)(=O)N1CCN(C2CC2)CC1
InChIInChI=1S/C14H18N4O2S/c15-10-11-9-12(16)1-4-14(11)21(19,20)18-7-5-17(6-8-18)13-2-3-13/h1,4,9,13H,2-3,5-8,16H2
InChIKeyAMZCEQUFNJHYLM-UHFFFAOYSA-N
XLogP0.61
TPSA90.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 50.61
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-amino-2-(4-cyclopropylpiperazin-1-yl)sulfonylbenzonitrile?
The IUPAC name of 5-amino-2-(4-cyclopropylpiperazin-1-yl)sulfonylbenzonitrile (CID 61139712) is 5-amino-2-(4-cyclopropylpiperazin-1-yl)sulfonylbenzonitrile.
What is the SMILES notation for 5-amino-2-(4-cyclopropylpiperazin-1-yl)sulfonylbenzonitrile?
The canonical SMILES for 5-amino-2-(4-cyclopropylpiperazin-1-yl)sulfonylbenzonitrile is N#Cc1cc(N)ccc1S(=O)(=O)N1CCN(C2CC2)CC1.
What is the InChIKey of 5-amino-2-(4-cyclopropylpiperazin-1-yl)sulfonylbenzonitrile?
The InChIKey is AMZCEQUFNJHYLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2S/c15-10-11-9-12(16)1-4-14(11)21(19,20)18-7-5-17(6-8-18)13-2-3-13/h1,4,9,13H,2-3,5-8,16H2.
What are the key properties of 5-amino-2-(4-cyclopropylpiperazin-1-yl)sulfonylbenzonitrile?
5-amino-2-(4-cyclopropylpiperazin-1-yl)sulfonylbenzonitrile has a molecular weight of 306.39 g/mol, XLogP of 0.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(4-cyclopropylpiperazin-1-yl)sulfonylbenzonitrile is sourced from PubChem (CID 61139712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).