N-(1-cyanopyrrolidin-3-yl)-4-pyrimidin-5-ylbenzenesulfonamide

C15H15N5O2S — CID 137352869

IUPACN-(1-cyanopyrrolidin-3-yl)-4-pyrimidin-5-ylbenzenesulfonamide
SMILESN#CN1CCC(NS(=O)(=O)c2ccc(-c3cncnc3)cc2)C1
InChIInChI=1S/C15H15N5O2S/c16-10-20-6-5-14(9-20)19-23(21,22)15-3-1-12(2-4-15)13-7-17-11-18-8-13/h1-4,7-8,11,14,19H,5-6,9H2
InChIKeyMWJPJTUCRYMFCF-UHFFFAOYSA-N
MW329.38 g/mol
LogP0.98
Rot. Bonds4

About N-(1-cyanopyrrolidin-3-yl)-4-pyrimidin-5-ylbenzenesulfonamide

N-(1-cyanopyrrolidin-3-yl)-4-pyrimidin-5-ylbenzenesulfonamide (PubChem CID 137352869) has the molecular formula C15H15N5O2S and a molecular weight of 329.38 g/mol. Its IUPAC name is N-(1-cyanopyrrolidin-3-yl)-4-pyrimidin-5-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-(1-cyanopyrrolidin-3-yl)-4-pyrimidin-5-ylbenzenesulfonamide
PubChem CID137352869
Molecular FormulaC15H15N5O2S
Molecular Weight329.38 g/mol
Exact Mass329.09
IUPAC NameN-(1-cyanopyrrolidin-3-yl)-4-pyrimidin-5-ylbenzenesulfonamide
SMILESN#CN1CCC(NS(=O)(=O)c2ccc(-c3cncnc3)cc2)C1
InChIInChI=1S/C15H15N5O2S/c16-10-20-6-5-14(9-20)19-23(21,22)15-3-1-12(2-4-15)13-7-17-11-18-8-13/h1-4,7-8,11,14,19H,5-6,9H2
InChIKeyMWJPJTUCRYMFCF-UHFFFAOYSA-N
XLogP0.98
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 N-(1-cyanopyrrolidin-3-yl)-4-pyrimidin-5-ylbenzenesulfonamide?
The IUPAC name of N-(1-cyanopyrrolidin-3-yl)-4-pyrimidin-5-ylbenzenesulfonamide (CID 137352869) is N-(1-cyanopyrrolidin-3-yl)-4-pyrimidin-5-ylbenzenesulfonamide.
What is the SMILES notation for N-(1-cyanopyrrolidin-3-yl)-4-pyrimidin-5-ylbenzenesulfonamide?
The canonical SMILES for N-(1-cyanopyrrolidin-3-yl)-4-pyrimidin-5-ylbenzenesulfonamide is N#CN1CCC(NS(=O)(=O)c2ccc(-c3cncnc3)cc2)C1.
What is the InChIKey of N-(1-cyanopyrrolidin-3-yl)-4-pyrimidin-5-ylbenzenesulfonamide?
The InChIKey is MWJPJTUCRYMFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O2S/c16-10-20-6-5-14(9-20)19-23(21,22)15-3-1-12(2-4-15)13-7-17-11-18-8-13/h1-4,7-8,11,14,19H,5-6,9H2.
What are the key properties of N-(1-cyanopyrrolidin-3-yl)-4-pyrimidin-5-ylbenzenesulfonamide?
N-(1-cyanopyrrolidin-3-yl)-4-pyrimidin-5-ylbenzenesulfonamide has a molecular weight of 329.38 g/mol, XLogP of 0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanopyrrolidin-3-yl)-4-pyrimidin-5-ylbenzenesulfonamide is sourced from PubChem (CID 137352869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).