2-chloro-4-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]sulfonylbenzonitrile

C13H15ClN2O4S — CID 128975094

IUPAC2-chloro-4-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]sulfonylbenzonitrile
SMILESCO[C@H]1C[C@@H](CO)N(S(=O)(=O)c2ccc(C#N)c(Cl)c2)C1
InChIInChI=1S/C13H15ClN2O4S/c1-20-11-4-10(8-17)16(7-11)21(18,19)12-3-2-9(6-15)13(14)5-12/h2-3,5,10-11,17H,4,7-8H2,1H3/t10-,11-/m0/s1
InChIKeyMFRQIDSTTYVIJC-QWRGUYRKSA-N
MW330.79 g/mol
LogP0.98
Rot. Bonds4

About 2-chloro-4-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]sulfonylbenzonitrile

2-chloro-4-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]sulfonylbenzonitrile (PubChem CID 128975094) has the molecular formula C13H15ClN2O4S and a molecular weight of 330.79 g/mol. Its IUPAC name is 2-chloro-4-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name2-chloro-4-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]sulfonylbenzonitrile
PubChem CID128975094
Molecular FormulaC13H15ClN2O4S
Molecular Weight330.79 g/mol
Exact Mass330.04
IUPAC Name2-chloro-4-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]sulfonylbenzonitrile
SMILESCO[C@H]1C[C@@H](CO)N(S(=O)(=O)c2ccc(C#N)c(Cl)c2)C1
InChIInChI=1S/C13H15ClN2O4S/c1-20-11-4-10(8-17)16(7-11)21(18,19)12-3-2-9(6-15)13(14)5-12/h2-3,5,10-11,17H,4,7-8H2,1H3/t10-,11-/m0/s1
InChIKeyMFRQIDSTTYVIJC-QWRGUYRKSA-N
XLogP0.98
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.79
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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2-chloro-4-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile
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[(2S,4S)-1-(5-aminonaphthalen-2-yl)sulfonyl-4-methoxypyrrolidin-2-yl]methanol
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(2S,4S)-1-(3,4-difluorophenyl)sulfonyl-4-methoxy-2-(methoxymethyl)pyrrolidine
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2-chloro-4-[4-(methylaminomethyl)piperidin-1-yl]sulfonylbenzonitrile
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(2R)-1-(3-chloro-4-cyanophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 103862708
2-chloro-4-(3-methylthiomorpholin-4-yl)sulfonylbenzonitrile
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2-chloro-4-[4-(cyanomethyl)piperazin-1-yl]sulfonylbenzonitrile
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(2S,4R)-1-(benzenesulfonyl)-4-methoxy-2-(methoxymethyl)pyrrolidine
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2-chloro-4-[(2R)-2-pyridin-4-ylpyrrolidin-1-yl]sulfonylbenzonitrile
CID 94025265
4-[[(3S,9aR)-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]sulfonyl]-2-chlorobenzonitrile
CID 97214448
4-[[(3S,9aS)-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]sulfonyl]-2-chlorobenzonitrile
CID 98847339

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 2-chloro-4-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]sulfonylbenzonitrile (CID 128975094) is 2-chloro-4-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 2-chloro-4-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 2-chloro-4-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]sulfonylbenzonitrile is CO[C@H]1C[C@@H](CO)N(S(=O)(=O)c2ccc(C#N)c(Cl)c2)C1.
What is the InChIKey of 2-chloro-4-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]sulfonylbenzonitrile?
The InChIKey is MFRQIDSTTYVIJC-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H15ClN2O4S/c1-20-11-4-10(8-17)16(7-11)21(18,19)12-3-2-9(6-15)13(14)5-12/h2-3,5,10-11,17H,4,7-8H2,1H3/t10-,11-/m0/s1.
What are the key properties of 2-chloro-4-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]sulfonylbenzonitrile?
2-chloro-4-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]sulfonylbenzonitrile has a molecular weight of 330.79 g/mol, XLogP of 0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 128975094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).