3-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]sulfonyl-4-methylbenzonitrile

C14H18N2O3S — CID 129001420

IUPAC3-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]sulfonyl-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1S(=O)(=O)N1C[C@@H](CO)[C@H](C)C1
InChIInChI=1S/C14H18N2O3S/c1-10-3-4-12(6-15)5-14(10)20(18,19)16-7-11(2)13(8-16)9-17/h3-5,11,13,17H,7-9H2,1-2H3/t11-,13+/m1/s1
InChIKeyMUFXEVQXFMEOET-YPMHNXCESA-N
MW294.38 g/mol
LogP1.12
Rot. Bonds3

About 3-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]sulfonyl-4-methylbenzonitrile

3-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]sulfonyl-4-methylbenzonitrile (PubChem CID 129001420) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is 3-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]sulfonyl-4-methylbenzonitrile.

Molecular Properties

Compound Name3-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]sulfonyl-4-methylbenzonitrile
PubChem CID129001420
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Name3-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]sulfonyl-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1S(=O)(=O)N1C[C@@H](CO)[C@H](C)C1
InChIInChI=1S/C14H18N2O3S/c1-10-3-4-12(6-15)5-14(10)20(18,19)16-7-11(2)13(8-16)9-17/h3-5,11,13,17H,7-9H2,1-2H3/t11-,13+/m1/s1
InChIKeyMUFXEVQXFMEOET-YPMHNXCESA-N
XLogP1.12
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]sulfonyl-4-methylbenzonitrile?
The IUPAC name of 3-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]sulfonyl-4-methylbenzonitrile (CID 129001420) is 3-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]sulfonyl-4-methylbenzonitrile.
What is the SMILES notation for 3-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]sulfonyl-4-methylbenzonitrile?
The canonical SMILES for 3-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]sulfonyl-4-methylbenzonitrile is Cc1ccc(C#N)cc1S(=O)(=O)N1C[C@@H](CO)[C@H](C)C1.
What is the InChIKey of 3-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]sulfonyl-4-methylbenzonitrile?
The InChIKey is MUFXEVQXFMEOET-YPMHNXCESA-N. The full InChI is InChI=1S/C14H18N2O3S/c1-10-3-4-12(6-15)5-14(10)20(18,19)16-7-11(2)13(8-16)9-17/h3-5,11,13,17H,7-9H2,1-2H3/t11-,13+/m1/s1.
What are the key properties of 3-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]sulfonyl-4-methylbenzonitrile?
3-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]sulfonyl-4-methylbenzonitrile has a molecular weight of 294.38 g/mol, XLogP of 1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]sulfonyl-4-methylbenzonitrile is sourced from PubChem (CID 129001420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).