4-[(3S,4R)-3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]sulfonyl-N-methylbenzamide

C17H20N2O4S2 — CID 129399708

IUPAC4-[(3S,4R)-3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]sulfonyl-N-methylbenzamide
SMILESCNC(=O)c1ccc(S(=O)(=O)N2C[C@@H](CO)[C@H](c3ccsc3)C2)cc1
InChIInChI=1S/C17H20N2O4S2/c1-18-17(21)12-2-4-15(5-3-12)25(22,23)19-8-14(10-20)16(9-19)13-6-7-24-11-13/h2-7,11,14,16,20H,8-10H2,1H3,(H,18,21)/t14-,16-/m0/s1
InChIKeyQYBPIBDIGDJQSC-HOCLYGCPSA-N
MW380.49 g/mol
LogP1.50
Rot. Bonds5

About 4-[(3S,4R)-3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]sulfonyl-N-methylbenzamide

4-[(3S,4R)-3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]sulfonyl-N-methylbenzamide (PubChem CID 129399708) has the molecular formula C17H20N2O4S2 and a molecular weight of 380.49 g/mol. Its IUPAC name is 4-[(3S,4R)-3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]sulfonyl-N-methylbenzamide.

Molecular Properties

Compound Name4-[(3S,4R)-3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]sulfonyl-N-methylbenzamide
PubChem CID129399708
Molecular FormulaC17H20N2O4S2
Molecular Weight380.49 g/mol
Exact Mass380.09
IUPAC Name4-[(3S,4R)-3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]sulfonyl-N-methylbenzamide
SMILESCNC(=O)c1ccc(S(=O)(=O)N2C[C@@H](CO)[C@H](c3ccsc3)C2)cc1
InChIInChI=1S/C17H20N2O4S2/c1-18-17(21)12-2-4-15(5-3-12)25(22,23)19-8-14(10-20)16(9-19)13-6-7-24-11-13/h2-7,11,14,16,20H,8-10H2,1H3,(H,18,21)/t14-,16-/m0/s1
InChIKeyQYBPIBDIGDJQSC-HOCLYGCPSA-N
XLogP1.50
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S,4R)-3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]sulfonyl-N-methylbenzamide?
The IUPAC name of 4-[(3S,4R)-3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]sulfonyl-N-methylbenzamide (CID 129399708) is 4-[(3S,4R)-3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]sulfonyl-N-methylbenzamide.
What is the SMILES notation for 4-[(3S,4R)-3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]sulfonyl-N-methylbenzamide?
The canonical SMILES for 4-[(3S,4R)-3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]sulfonyl-N-methylbenzamide is CNC(=O)c1ccc(S(=O)(=O)N2C[C@@H](CO)[C@H](c3ccsc3)C2)cc1.
What is the InChIKey of 4-[(3S,4R)-3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]sulfonyl-N-methylbenzamide?
The InChIKey is QYBPIBDIGDJQSC-HOCLYGCPSA-N. The full InChI is InChI=1S/C17H20N2O4S2/c1-18-17(21)12-2-4-15(5-3-12)25(22,23)19-8-14(10-20)16(9-19)13-6-7-24-11-13/h2-7,11,14,16,20H,8-10H2,1H3,(H,18,21)/t14-,16-/m0/s1.
What are the key properties of 4-[(3S,4R)-3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]sulfonyl-N-methylbenzamide?
4-[(3S,4R)-3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]sulfonyl-N-methylbenzamide has a molecular weight of 380.49 g/mol, XLogP of 1.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,4R)-3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]sulfonyl-N-methylbenzamide is sourced from PubChem (CID 129399708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).