2-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]sulfonylbenzonitrile

C13H16N2O3S — CID 129004156

IUPAC2-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]sulfonylbenzonitrile
SMILESC[C@@H]1CN(S(=O)(=O)c2ccccc2C#N)C[C@H]1CO
InChIInChI=1S/C13H16N2O3S/c1-10-7-15(8-12(10)9-16)19(17,18)13-5-3-2-4-11(13)6-14/h2-5,10,12,16H,7-9H2,1H3/t10-,12+/m1/s1
InChIKeyCLNBQUWGTSLXEM-PWSUYJOCSA-N
MW280.35 g/mol
LogP0.81
Rot. Bonds3

About 2-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]sulfonylbenzonitrile

2-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]sulfonylbenzonitrile (PubChem CID 129004156) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is 2-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name2-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]sulfonylbenzonitrile
PubChem CID129004156
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name2-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]sulfonylbenzonitrile
SMILESC[C@@H]1CN(S(=O)(=O)c2ccccc2C#N)C[C@H]1CO
InChIInChI=1S/C13H16N2O3S/c1-10-7-15(8-12(10)9-16)19(17,18)13-5-3-2-4-11(13)6-14/h2-5,10,12,16H,7-9H2,1H3/t10-,12+/m1/s1
InChIKeyCLNBQUWGTSLXEM-PWSUYJOCSA-N
XLogP0.81
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-methyl-4-phenylpyrrolidin-1-yl)sulfonylbenzonitrile
CID 110868778
3-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]sulfonyl-4-methylbenzonitrile
CID 129001420
[(3S,4S)-1-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-4-methylpyrrolidin-3-yl]methanol
CID 129004172
2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)benzonitrile
CID 66371644
2-(3-methyl-4-oxopiperidin-1-yl)sulfonylbenzonitrile
CID 114500080
2-(3-amino-4-phenylpyrrolidin-1-yl)sulfonylbenzonitrile
CID 90406021
2-[4-(1-hydroxyethyl)piperidin-1-yl]sulfonylbenzonitrile
CID 103834546
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonylbenzonitrile
CID 90406023
2-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 4846784
2-[3-(2-hydroxyethyl)piperidin-1-yl]sulfonylbenzonitrile
CID 62358133
2-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile
CID 63264321
2-[4-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]piperazin-1-yl]sulfonylbenzonitrile
CID 98404317

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 2-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]sulfonylbenzonitrile (CID 129004156) is 2-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 2-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 2-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]sulfonylbenzonitrile is C[C@@H]1CN(S(=O)(=O)c2ccccc2C#N)C[C@H]1CO.
What is the InChIKey of 2-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]sulfonylbenzonitrile?
The InChIKey is CLNBQUWGTSLXEM-PWSUYJOCSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-10-7-15(8-12(10)9-16)19(17,18)13-5-3-2-4-11(13)6-14/h2-5,10,12,16H,7-9H2,1H3/t10-,12+/m1/s1.
What are the key properties of 2-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]sulfonylbenzonitrile?
2-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]sulfonylbenzonitrile has a molecular weight of 280.35 g/mol, XLogP of 0.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 129004156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).