5-(benzenesulfonyl)-N-(1-cyanopyrrolidin-3-yl)thiophene-2-sulfonamide

C15H15N3O4S3 — CID 91307208

IUPAC5-(benzenesulfonyl)-N-(1-cyanopyrrolidin-3-yl)thiophene-2-sulfonamide
SMILESN#CN1CCC(NS(=O)(=O)c2ccc(S(=O)(=O)c3ccccc3)s2)C1
InChIInChI=1S/C15H15N3O4S3/c16-11-18-9-8-12(10-18)17-25(21,22)15-7-6-14(23-15)24(19,20)13-4-2-1-3-5-13/h1-7,12,17H,8-10H2
InChIKeyKKKXXVZPOKKJBX-UHFFFAOYSA-N
MW397.50 g/mol
LogP1.41
Rot. Bonds5

About 5-(benzenesulfonyl)-N-(1-cyanopyrrolidin-3-yl)thiophene-2-sulfonamide

5-(benzenesulfonyl)-N-(1-cyanopyrrolidin-3-yl)thiophene-2-sulfonamide (PubChem CID 91307208) has the molecular formula C15H15N3O4S3 and a molecular weight of 397.50 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-N-(1-cyanopyrrolidin-3-yl)thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-(benzenesulfonyl)-N-(1-cyanopyrrolidin-3-yl)thiophene-2-sulfonamide
PubChem CID91307208
Molecular FormulaC15H15N3O4S3
Molecular Weight397.50 g/mol
Exact Mass397.02
IUPAC Name5-(benzenesulfonyl)-N-(1-cyanopyrrolidin-3-yl)thiophene-2-sulfonamide
SMILESN#CN1CCC(NS(=O)(=O)c2ccc(S(=O)(=O)c3ccccc3)s2)C1
InChIInChI=1S/C15H15N3O4S3/c16-11-18-9-8-12(10-18)17-25(21,22)15-7-6-14(23-15)24(19,20)13-4-2-1-3-5-13/h1-7,12,17H,8-10H2
InChIKeyKKKXXVZPOKKJBX-UHFFFAOYSA-N
XLogP1.41
TPSA107.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 5-(benzenesulfonyl)-N-(1-cyanopyrrolidin-3-yl)thiophene-2-sulfonamide?
The IUPAC name of 5-(benzenesulfonyl)-N-(1-cyanopyrrolidin-3-yl)thiophene-2-sulfonamide (CID 91307208) is 5-(benzenesulfonyl)-N-(1-cyanopyrrolidin-3-yl)thiophene-2-sulfonamide.
What is the SMILES notation for 5-(benzenesulfonyl)-N-(1-cyanopyrrolidin-3-yl)thiophene-2-sulfonamide?
The canonical SMILES for 5-(benzenesulfonyl)-N-(1-cyanopyrrolidin-3-yl)thiophene-2-sulfonamide is N#CN1CCC(NS(=O)(=O)c2ccc(S(=O)(=O)c3ccccc3)s2)C1.
What is the InChIKey of 5-(benzenesulfonyl)-N-(1-cyanopyrrolidin-3-yl)thiophene-2-sulfonamide?
The InChIKey is KKKXXVZPOKKJBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O4S3/c16-11-18-9-8-12(10-18)17-25(21,22)15-7-6-14(23-15)24(19,20)13-4-2-1-3-5-13/h1-7,12,17H,8-10H2.
What are the key properties of 5-(benzenesulfonyl)-N-(1-cyanopyrrolidin-3-yl)thiophene-2-sulfonamide?
5-(benzenesulfonyl)-N-(1-cyanopyrrolidin-3-yl)thiophene-2-sulfonamide has a molecular weight of 397.50 g/mol, XLogP of 1.41, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonyl)-N-(1-cyanopyrrolidin-3-yl)thiophene-2-sulfonamide is sourced from PubChem (CID 91307208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).