N-[(1-cyanopyrrolidin-3-yl)methyl]benzenesulfonamide

C12H15N3O2S — CID 10515827

IUPACN-[(1-cyanopyrrolidin-3-yl)methyl]benzenesulfonamide
SMILESN#CN1CCC(CNS(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C12H15N3O2S/c13-10-15-7-6-11(9-15)8-14-18(16,17)12-4-2-1-3-5-12/h1-5,11,14H,6-9H2
InChIKeyRUHJZXDUKDCUQP-UHFFFAOYSA-N
MW265.34 g/mol
LogP0.77
Rot. Bonds4

About N-[(1-cyanopyrrolidin-3-yl)methyl]benzenesulfonamide

N-[(1-cyanopyrrolidin-3-yl)methyl]benzenesulfonamide (PubChem CID 10515827) has the molecular formula C12H15N3O2S and a molecular weight of 265.34 g/mol. Its IUPAC name is N-[(1-cyanopyrrolidin-3-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[(1-cyanopyrrolidin-3-yl)methyl]benzenesulfonamide
PubChem CID10515827
Molecular FormulaC12H15N3O2S
Molecular Weight265.34 g/mol
Exact Mass265.09
IUPAC NameN-[(1-cyanopyrrolidin-3-yl)methyl]benzenesulfonamide
SMILESN#CN1CCC(CNS(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C12H15N3O2S/c13-10-15-7-6-11(9-15)8-14-18(16,17)12-4-2-1-3-5-12/h1-5,11,14H,6-9H2
InChIKeyRUHJZXDUKDCUQP-UHFFFAOYSA-N
XLogP0.77
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 50.77
H-Bond Donors ≤ 51
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 N-[(1-cyanopyrrolidin-3-yl)methyl]benzenesulfonamide?
The IUPAC name of N-[(1-cyanopyrrolidin-3-yl)methyl]benzenesulfonamide (CID 10515827) is N-[(1-cyanopyrrolidin-3-yl)methyl]benzenesulfonamide.
What is the SMILES notation for N-[(1-cyanopyrrolidin-3-yl)methyl]benzenesulfonamide?
The canonical SMILES for N-[(1-cyanopyrrolidin-3-yl)methyl]benzenesulfonamide is N#CN1CCC(CNS(=O)(=O)c2ccccc2)C1.
What is the InChIKey of N-[(1-cyanopyrrolidin-3-yl)methyl]benzenesulfonamide?
The InChIKey is RUHJZXDUKDCUQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S/c13-10-15-7-6-11(9-15)8-14-18(16,17)12-4-2-1-3-5-12/h1-5,11,14H,6-9H2.
What are the key properties of N-[(1-cyanopyrrolidin-3-yl)methyl]benzenesulfonamide?
N-[(1-cyanopyrrolidin-3-yl)methyl]benzenesulfonamide has a molecular weight of 265.34 g/mol, XLogP of 0.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-cyanopyrrolidin-3-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 10515827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).