3-[(3S)-3-(4-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzonitrile

C18H18N2O3S — CID 94797843

IUPAC3-[(3S)-3-(4-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzonitrile
SMILESCOc1ccc([C@@H]2CCN(S(=O)(=O)c3cccc(C#N)c3)C2)cc1
InChIInChI=1S/C18H18N2O3S/c1-23-17-7-5-15(6-8-17)16-9-10-20(13-16)24(21,22)18-4-2-3-14(11-18)12-19/h2-8,11,16H,9-10,13H2,1H3/t16-/m1/s1
InChIKeyCYPKZEXTROZQET-MRXNPFEDSA-N
MW342.42 g/mol
LogP2.75
Rot. Bonds4

About 3-[(3S)-3-(4-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzonitrile

3-[(3S)-3-(4-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzonitrile (PubChem CID 94797843) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is 3-[(3S)-3-(4-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name3-[(3S)-3-(4-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzonitrile
PubChem CID94797843
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC Name3-[(3S)-3-(4-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzonitrile
SMILESCOc1ccc([C@@H]2CCN(S(=O)(=O)c3cccc(C#N)c3)C2)cc1
InChIInChI=1S/C18H18N2O3S/c1-23-17-7-5-15(6-8-17)16-9-10-20(13-16)24(21,22)18-4-2-3-14(11-18)12-19/h2-8,11,16H,9-10,13H2,1H3/t16-/m1/s1
InChIKeyCYPKZEXTROZQET-MRXNPFEDSA-N
XLogP2.75
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(4-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzonitrile
CID 17490293
1-(3-fluorophenyl)sulfonyl-3-(4-methoxyphenyl)azepane
CID 121147259
3-(3-methylpyrrolidin-1-yl)sulfonylbenzonitrile
CID 61227022
1-(4-fluorophenyl)sulfonyl-3-(4-methoxyphenyl)pyrrolidine
CID 121084236
3-(3-hydroxypyrrolidin-1-yl)sulfonylbenzonitrile
CID 55132313
3-(3-propan-2-ylpyrrolidin-1-yl)sulfonylbenzonitrile
CID 76775717
3-[(3S)-3-aminopyrrolidin-1-yl]sulfonylbenzonitrile;hydrochloride
CID 119993572
3-(3-propylpyrrolidin-1-yl)sulfonylbenzonitrile
CID 115667514
3-[4-(3-methoxy-1,2-oxazol-5-yl)piperidin-1-yl]sulfonylbenzonitrile
CID 155902110
3-(4-methoxyphenyl)-1-(2,3,4,5,6-pentamethylphenyl)sulfonylpyrrolidine
CID 121084286
3-(4-methoxyphenyl)-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine
CID 75932086
3-[3-(aminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile;hydrochloride
CID 119972184

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-3-(4-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 3-[(3S)-3-(4-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzonitrile (CID 94797843) is 3-[(3S)-3-(4-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 3-[(3S)-3-(4-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 3-[(3S)-3-(4-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzonitrile is COc1ccc([C@@H]2CCN(S(=O)(=O)c3cccc(C#N)c3)C2)cc1.
What is the InChIKey of 3-[(3S)-3-(4-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzonitrile?
The InChIKey is CYPKZEXTROZQET-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H18N2O3S/c1-23-17-7-5-15(6-8-17)16-9-10-20(13-16)24(21,22)18-4-2-3-14(11-18)12-19/h2-8,11,16H,9-10,13H2,1H3/t16-/m1/s1.
What are the key properties of 3-[(3S)-3-(4-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzonitrile?
3-[(3S)-3-(4-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzonitrile has a molecular weight of 342.42 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-3-(4-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 94797843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).