1-[(4-cyanothiophen-2-yl)methyl]-N-ethylpyrrolidine-3-sulfonamide

C12H17N3O2S2 — CID 75518431

IUPAC1-[(4-cyanothiophen-2-yl)methyl]-N-ethylpyrrolidine-3-sulfonamide
SMILESCCNS(=O)(=O)C1CCN(Cc2cc(C#N)cs2)C1
InChIInChI=1S/C12H17N3O2S2/c1-2-14-19(16,17)12-3-4-15(8-12)7-11-5-10(6-13)9-18-11/h5,9,12,14H,2-4,7-8H2,1H3
InChIKeyYATPWSPDSQPXFJ-UHFFFAOYSA-N
MW299.42 g/mol
LogP1.13
Rot. Bonds5

About 1-[(4-cyanothiophen-2-yl)methyl]-N-ethylpyrrolidine-3-sulfonamide

1-[(4-cyanothiophen-2-yl)methyl]-N-ethylpyrrolidine-3-sulfonamide (PubChem CID 75518431) has the molecular formula C12H17N3O2S2 and a molecular weight of 299.42 g/mol. Its IUPAC name is 1-[(4-cyanothiophen-2-yl)methyl]-N-ethylpyrrolidine-3-sulfonamide.

Molecular Properties

Compound Name1-[(4-cyanothiophen-2-yl)methyl]-N-ethylpyrrolidine-3-sulfonamide
PubChem CID75518431
Molecular FormulaC12H17N3O2S2
Molecular Weight299.42 g/mol
Exact Mass299.08
IUPAC Name1-[(4-cyanothiophen-2-yl)methyl]-N-ethylpyrrolidine-3-sulfonamide
SMILESCCNS(=O)(=O)C1CCN(Cc2cc(C#N)cs2)C1
InChIInChI=1S/C12H17N3O2S2/c1-2-14-19(16,17)12-3-4-15(8-12)7-11-5-10(6-13)9-18-11/h5,9,12,14H,2-4,7-8H2,1H3
InChIKeyYATPWSPDSQPXFJ-UHFFFAOYSA-N
XLogP1.13
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-cyanothiophen-2-yl)methyl]-N-ethylpyrrolidine-3-sulfonamide?
The IUPAC name of 1-[(4-cyanothiophen-2-yl)methyl]-N-ethylpyrrolidine-3-sulfonamide (CID 75518431) is 1-[(4-cyanothiophen-2-yl)methyl]-N-ethylpyrrolidine-3-sulfonamide.
What is the SMILES notation for 1-[(4-cyanothiophen-2-yl)methyl]-N-ethylpyrrolidine-3-sulfonamide?
The canonical SMILES for 1-[(4-cyanothiophen-2-yl)methyl]-N-ethylpyrrolidine-3-sulfonamide is CCNS(=O)(=O)C1CCN(Cc2cc(C#N)cs2)C1.
What is the InChIKey of 1-[(4-cyanothiophen-2-yl)methyl]-N-ethylpyrrolidine-3-sulfonamide?
The InChIKey is YATPWSPDSQPXFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S2/c1-2-14-19(16,17)12-3-4-15(8-12)7-11-5-10(6-13)9-18-11/h5,9,12,14H,2-4,7-8H2,1H3.
What are the key properties of 1-[(4-cyanothiophen-2-yl)methyl]-N-ethylpyrrolidine-3-sulfonamide?
1-[(4-cyanothiophen-2-yl)methyl]-N-ethylpyrrolidine-3-sulfonamide has a molecular weight of 299.42 g/mol, XLogP of 1.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-cyanothiophen-2-yl)methyl]-N-ethylpyrrolidine-3-sulfonamide is sourced from PubChem (CID 75518431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).