3-[(3-phenylphenyl)sulfamoylamino]pyrrolidine-1-carbonitrile

C17H18N4O2S — CID 129187355

IUPAC3-[(3-phenylphenyl)sulfamoylamino]pyrrolidine-1-carbonitrile
SMILESN#CN1CCC(NS(=O)(=O)Nc2cccc(-c3ccccc3)c2)C1
InChIInChI=1S/C17H18N4O2S/c18-13-21-10-9-17(12-21)20-24(22,23)19-16-8-4-7-15(11-16)14-5-2-1-3-6-14/h1-8,11,17,19-20H,9-10,12H2
InChIKeyLEVHNWAKTUBRIB-UHFFFAOYSA-N
MW342.42 g/mol
LogP2.16
Rot. Bonds5

About 3-[(3-phenylphenyl)sulfamoylamino]pyrrolidine-1-carbonitrile

3-[(3-phenylphenyl)sulfamoylamino]pyrrolidine-1-carbonitrile (PubChem CID 129187355) has the molecular formula C17H18N4O2S and a molecular weight of 342.42 g/mol. Its IUPAC name is 3-[(3-phenylphenyl)sulfamoylamino]pyrrolidine-1-carbonitrile.

Molecular Properties

Compound Name3-[(3-phenylphenyl)sulfamoylamino]pyrrolidine-1-carbonitrile
PubChem CID129187355
Molecular FormulaC17H18N4O2S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Name3-[(3-phenylphenyl)sulfamoylamino]pyrrolidine-1-carbonitrile
SMILESN#CN1CCC(NS(=O)(=O)Nc2cccc(-c3ccccc3)c2)C1
InChIInChI=1S/C17H18N4O2S/c18-13-21-10-9-17(12-21)20-24(22,23)19-16-8-4-7-15(11-16)14-5-2-1-3-6-14/h1-8,11,17,19-20H,9-10,12H2
InChIKeyLEVHNWAKTUBRIB-UHFFFAOYSA-N
XLogP2.16
TPSA85.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-phenylphenyl)sulfamoylamino]pyrrolidine-1-carbonitrile?
The IUPAC name of 3-[(3-phenylphenyl)sulfamoylamino]pyrrolidine-1-carbonitrile (CID 129187355) is 3-[(3-phenylphenyl)sulfamoylamino]pyrrolidine-1-carbonitrile.
What is the SMILES notation for 3-[(3-phenylphenyl)sulfamoylamino]pyrrolidine-1-carbonitrile?
The canonical SMILES for 3-[(3-phenylphenyl)sulfamoylamino]pyrrolidine-1-carbonitrile is N#CN1CCC(NS(=O)(=O)Nc2cccc(-c3ccccc3)c2)C1.
What is the InChIKey of 3-[(3-phenylphenyl)sulfamoylamino]pyrrolidine-1-carbonitrile?
The InChIKey is LEVHNWAKTUBRIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2S/c18-13-21-10-9-17(12-21)20-24(22,23)19-16-8-4-7-15(11-16)14-5-2-1-3-6-14/h1-8,11,17,19-20H,9-10,12H2.
What are the key properties of 3-[(3-phenylphenyl)sulfamoylamino]pyrrolidine-1-carbonitrile?
3-[(3-phenylphenyl)sulfamoylamino]pyrrolidine-1-carbonitrile has a molecular weight of 342.42 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-phenylphenyl)sulfamoylamino]pyrrolidine-1-carbonitrile is sourced from PubChem (CID 129187355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).