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

C17H18N2O3S2 — CID 129430073

IUPAC4-[(3R,4S)-3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]sulfonyl-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1S(=O)(=O)N1C[C@H](CO)[C@@H](c2ccsc2)C1
InChIInChI=1S/C17H18N2O3S2/c1-12-6-13(7-18)2-3-17(12)24(21,22)19-8-15(10-20)16(9-19)14-4-5-23-11-14/h2-6,11,15-16,20H,8-10H2,1H3/t15-,16-/m1/s1
InChIKeyNPUZSJNDCSWTIV-HZPDHXFCSA-N
MW362.48 g/mol
LogP2.32
Rot. Bonds4

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

4-[(3R,4S)-3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]sulfonyl-3-methylbenzonitrile (PubChem CID 129430073) has the molecular formula C17H18N2O3S2 and a molecular weight of 362.48 g/mol. Its IUPAC name is 4-[(3R,4S)-3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]sulfonyl-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[(3R,4S)-3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]sulfonyl-3-methylbenzonitrile
PubChem CID129430073
Molecular FormulaC17H18N2O3S2
Molecular Weight362.48 g/mol
Exact Mass362.08
IUPAC Name4-[(3R,4S)-3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]sulfonyl-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1S(=O)(=O)N1C[C@H](CO)[C@@H](c2ccsc2)C1
InChIInChI=1S/C17H18N2O3S2/c1-12-6-13(7-18)2-3-17(12)24(21,22)19-8-15(10-20)16(9-19)14-4-5-23-11-14/h2-6,11,15-16,20H,8-10H2,1H3/t15-,16-/m1/s1
InChIKeyNPUZSJNDCSWTIV-HZPDHXFCSA-N
XLogP2.32
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R,4R)-1-(2,5-dimethylfuran-3-yl)sulfonyl-4-thiophen-3-ylpyrrolidin-3-yl]methanol
CID 129399758
3-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]sulfonyl-4-methylbenzonitrile
CID 129001420
[(3R,4R)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-thiophen-3-ylpyrrolidin-3-yl]methanol
CID 129399733
4-[(3S,4R)-3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]sulfonyl-N-methylbenzamide
CID 129399708
[(3R,4S)-1-(3-methoxythiophen-2-yl)sulfonyl-4-thiophen-3-ylpyrrolidin-3-yl]methanol
CID 129430128
4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylsulfonyl)-3-methylbenzonitrile
CID 106998975
4-[(3S,4R)-3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]sulfonylbenzamide
CID 129472794
[(3S,4R)-1-(azepan-1-ylsulfonyl)-4-thiophen-3-ylpyrrolidin-3-yl]methanol
CID 129430131
[(3R,4S)-1-(3-fluoro-4-methoxyphenyl)sulfonyl-4-thiophen-3-ylpyrrolidin-3-yl]methanol
CID 129430108
[(3R,4R)-1-pyridin-3-ylsulfonyl-4-thiophen-3-ylpyrrolidin-3-yl]methanol
CID 129399729
6-[(3R,4R)-3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one
CID 129327538
2-[1-(4-cyano-2-methylphenyl)sulfonylazetidin-3-yl]propanoic acid
CID 106996528

Frequently Asked Questions

What is the IUPAC name of 4-[(3R,4S)-3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]sulfonyl-3-methylbenzonitrile?
The IUPAC name of 4-[(3R,4S)-3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]sulfonyl-3-methylbenzonitrile (CID 129430073) is 4-[(3R,4S)-3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]sulfonyl-3-methylbenzonitrile.
What is the SMILES notation for 4-[(3R,4S)-3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]sulfonyl-3-methylbenzonitrile?
The canonical SMILES for 4-[(3R,4S)-3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]sulfonyl-3-methylbenzonitrile is Cc1cc(C#N)ccc1S(=O)(=O)N1C[C@H](CO)[C@@H](c2ccsc2)C1.
What is the InChIKey of 4-[(3R,4S)-3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]sulfonyl-3-methylbenzonitrile?
The InChIKey is NPUZSJNDCSWTIV-HZPDHXFCSA-N. The full InChI is InChI=1S/C17H18N2O3S2/c1-12-6-13(7-18)2-3-17(12)24(21,22)19-8-15(10-20)16(9-19)14-4-5-23-11-14/h2-6,11,15-16,20H,8-10H2,1H3/t15-,16-/m1/s1.
What are the key properties of 4-[(3R,4S)-3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]sulfonyl-3-methylbenzonitrile?
4-[(3R,4S)-3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]sulfonyl-3-methylbenzonitrile has a molecular weight of 362.48 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R,4S)-3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]sulfonyl-3-methylbenzonitrile is sourced from PubChem (CID 129430073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).