4-[(3S,4R)-3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]sulfonylbenzamide

C16H18N2O4S2 — CID 129472794

IUPAC4-[(3S,4R)-3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]sulfonylbenzamide
SMILESNC(=O)c1ccc(S(=O)(=O)N2C[C@@H](CO)[C@H](c3ccsc3)C2)cc1
InChIInChI=1S/C16H18N2O4S2/c17-16(20)11-1-3-14(4-2-11)24(21,22)18-7-13(9-19)15(8-18)12-5-6-23-10-12/h1-6,10,13,15,19H,7-9H2,(H2,17,20)/t13-,15-/m0/s1
InChIKeyWCMMCTPFBGBPHY-ZFWWWQNUSA-N
MW366.46 g/mol
LogP1.24
Rot. Bonds5

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

4-[(3S,4R)-3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]sulfonylbenzamide (PubChem CID 129472794) has the molecular formula C16H18N2O4S2 and a molecular weight of 366.46 g/mol. Its IUPAC name is 4-[(3S,4R)-3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]sulfonylbenzamide.

Molecular Properties

Compound Name4-[(3S,4R)-3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]sulfonylbenzamide
PubChem CID129472794
Molecular FormulaC16H18N2O4S2
Molecular Weight366.46 g/mol
Exact Mass366.07
IUPAC Name4-[(3S,4R)-3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]sulfonylbenzamide
SMILESNC(=O)c1ccc(S(=O)(=O)N2C[C@@H](CO)[C@H](c3ccsc3)C2)cc1
InChIInChI=1S/C16H18N2O4S2/c17-16(20)11-1-3-14(4-2-11)24(21,22)18-7-13(9-19)15(8-18)12-5-6-23-10-12/h1-6,10,13,15,19H,7-9H2,(H2,17,20)/t13-,15-/m0/s1
InChIKeyWCMMCTPFBGBPHY-ZFWWWQNUSA-N
XLogP1.24
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(3S,4R)-3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]sulfonyl-N-methylbenzamide
CID 129399708
[(3R,4R)-1-pyridin-3-ylsulfonyl-4-thiophen-3-ylpyrrolidin-3-yl]methanol
CID 129399729
[(3R,4S)-1-(3-fluoro-4-methoxyphenyl)sulfonyl-4-thiophen-3-ylpyrrolidin-3-yl]methanol
CID 129430108
6-[(3R,4R)-3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one
CID 129327538
[(3S,4R)-1-(azepan-1-ylsulfonyl)-4-thiophen-3-ylpyrrolidin-3-yl]methanol
CID 129430131
6-[(3R,4R)-3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 129326092
[(3R,4S)-1-(3-methoxythiophen-2-yl)sulfonyl-4-thiophen-3-ylpyrrolidin-3-yl]methanol
CID 129430128
[(3R,4R)-1-(2,5-dimethylfuran-3-yl)sulfonyl-4-thiophen-3-ylpyrrolidin-3-yl]methanol
CID 129399758
[(3R,4S)-1-[1-(oxan-4-yl)pyrazol-4-yl]sulfonyl-4-thiophen-3-ylpyrrolidin-3-yl]methanol
CID 129399726
[(3R,4R)-1-morpholin-4-ylsulfonyl-4-thiophen-3-ylpyrrolidin-3-yl]methanol
CID 129327314
[(3R,4R)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-thiophen-3-ylpyrrolidin-3-yl]methanol
CID 129399733
4-[(3R,4S)-3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]sulfonyl-3-methylbenzonitrile
CID 129430073

Frequently Asked Questions

What is the IUPAC name of 4-[(3S,4R)-3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]sulfonylbenzamide?
The IUPAC name of 4-[(3S,4R)-3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]sulfonylbenzamide (CID 129472794) is 4-[(3S,4R)-3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]sulfonylbenzamide.
What is the SMILES notation for 4-[(3S,4R)-3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]sulfonylbenzamide?
The canonical SMILES for 4-[(3S,4R)-3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]sulfonylbenzamide is NC(=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]sulfonylbenzamide?
The InChIKey is WCMMCTPFBGBPHY-ZFWWWQNUSA-N. The full InChI is InChI=1S/C16H18N2O4S2/c17-16(20)11-1-3-14(4-2-11)24(21,22)18-7-13(9-19)15(8-18)12-5-6-23-10-12/h1-6,10,13,15,19H,7-9H2,(H2,17,20)/t13-,15-/m0/s1.
What are the key properties of 4-[(3S,4R)-3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]sulfonylbenzamide?
4-[(3S,4R)-3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]sulfonylbenzamide has a molecular weight of 366.46 g/mol, XLogP of 1.24, 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]sulfonylbenzamide is sourced from PubChem (CID 129472794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).