5-amino-2-(3-hydroxypyrrolidin-1-yl)sulfonylbenzonitrile

C11H13N3O3S — CID 62918180

IUPAC5-amino-2-(3-hydroxypyrrolidin-1-yl)sulfonylbenzonitrile
SMILESN#Cc1cc(N)ccc1S(=O)(=O)N1CCC(O)C1
InChIInChI=1S/C11H13N3O3S/c12-6-8-5-9(13)1-2-11(8)18(16,17)14-4-3-10(15)7-14/h1-2,5,10,15H,3-4,7,13H2
InChIKeyBQPZNBWLDSXHDO-UHFFFAOYSA-N
MW267.31 g/mol
LogP-0.10
Rot. Bonds2

About 5-amino-2-(3-hydroxypyrrolidin-1-yl)sulfonylbenzonitrile

5-amino-2-(3-hydroxypyrrolidin-1-yl)sulfonylbenzonitrile (PubChem CID 62918180) has the molecular formula C11H13N3O3S and a molecular weight of 267.31 g/mol. Its IUPAC name is 5-amino-2-(3-hydroxypyrrolidin-1-yl)sulfonylbenzonitrile.

Molecular Properties

Compound Name5-amino-2-(3-hydroxypyrrolidin-1-yl)sulfonylbenzonitrile
PubChem CID62918180
Molecular FormulaC11H13N3O3S
Molecular Weight267.31 g/mol
Exact Mass267.07
IUPAC Name5-amino-2-(3-hydroxypyrrolidin-1-yl)sulfonylbenzonitrile
SMILESN#Cc1cc(N)ccc1S(=O)(=O)N1CCC(O)C1
InChIInChI=1S/C11H13N3O3S/c12-6-8-5-9(13)1-2-11(8)18(16,17)14-4-3-10(15)7-14/h1-2,5,10,15H,3-4,7,13H2
InChIKeyBQPZNBWLDSXHDO-UHFFFAOYSA-N
XLogP-0.10
TPSA107.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 5-0.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-amino-2-(3-hydroxypyrrolidin-1-yl)sulfonylbenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(3-hydroxypyrrolidin-1-yl)sulfonylbenzonitrile?
The IUPAC name of 5-amino-2-(3-hydroxypyrrolidin-1-yl)sulfonylbenzonitrile (CID 62918180) is 5-amino-2-(3-hydroxypyrrolidin-1-yl)sulfonylbenzonitrile.
What is the SMILES notation for 5-amino-2-(3-hydroxypyrrolidin-1-yl)sulfonylbenzonitrile?
The canonical SMILES for 5-amino-2-(3-hydroxypyrrolidin-1-yl)sulfonylbenzonitrile is N#Cc1cc(N)ccc1S(=O)(=O)N1CCC(O)C1.
What is the InChIKey of 5-amino-2-(3-hydroxypyrrolidin-1-yl)sulfonylbenzonitrile?
The InChIKey is BQPZNBWLDSXHDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3S/c12-6-8-5-9(13)1-2-11(8)18(16,17)14-4-3-10(15)7-14/h1-2,5,10,15H,3-4,7,13H2.
What are the key properties of 5-amino-2-(3-hydroxypyrrolidin-1-yl)sulfonylbenzonitrile?
5-amino-2-(3-hydroxypyrrolidin-1-yl)sulfonylbenzonitrile has a molecular weight of 267.31 g/mol, XLogP of -0.10, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(3-hydroxypyrrolidin-1-yl)sulfonylbenzonitrile is sourced from PubChem (CID 62918180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).