(4-cyanophenyl) (1-methylsulfonylpyrrolidin-3-yl)methanesulfonate

C13H16N2O5S2 — CID 126815883

IUPAC(4-cyanophenyl) (1-methylsulfonylpyrrolidin-3-yl)methanesulfonate
SMILESCS(=O)(=O)N1CCC(CS(=O)(=O)Oc2ccc(C#N)cc2)C1
InChIInChI=1S/C13H16N2O5S2/c1-21(16,17)15-7-6-12(9-15)10-22(18,19)20-13-4-2-11(8-14)3-5-13/h2-5,12H,6-7,9-10H2,1H3
InChIKeyBUGKBXNLSFASND-UHFFFAOYSA-N
MW344.41 g/mol
LogP0.55
Rot. Bonds5

About (4-cyanophenyl) (1-methylsulfonylpyrrolidin-3-yl)methanesulfonate

(4-cyanophenyl) (1-methylsulfonylpyrrolidin-3-yl)methanesulfonate (PubChem CID 126815883) has the molecular formula C13H16N2O5S2 and a molecular weight of 344.41 g/mol. Its IUPAC name is (4-cyanophenyl) (1-methylsulfonylpyrrolidin-3-yl)methanesulfonate.

Molecular Properties

Compound Name(4-cyanophenyl) (1-methylsulfonylpyrrolidin-3-yl)methanesulfonate
PubChem CID126815883
Molecular FormulaC13H16N2O5S2
Molecular Weight344.41 g/mol
Exact Mass344.05
IUPAC Name(4-cyanophenyl) (1-methylsulfonylpyrrolidin-3-yl)methanesulfonate
SMILESCS(=O)(=O)N1CCC(CS(=O)(=O)Oc2ccc(C#N)cc2)C1
InChIInChI=1S/C13H16N2O5S2/c1-21(16,17)15-7-6-12(9-15)10-22(18,19)20-13-4-2-11(8-14)3-5-13/h2-5,12H,6-7,9-10H2,1H3
InChIKeyBUGKBXNLSFASND-UHFFFAOYSA-N
XLogP0.55
TPSA104.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-4-[(1-methylsulfonylpiperidin-3-yl)methoxy]benzonitrile
CID 103793518
4-[[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylmethyl]benzonitrile
CID 63263871
4-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidine-1-carbonyl]benzonitrile
CID 91910268
4-[4-cyclopropyl-5-[2-[(3S)-1-methylsulfonylpyrrolidin-3-yl]acetyl]-1-propan-2-ylpyrazol-3-yl]benzonitrile
CID 147743431
4-[3-(diethylamino)pyrrolidin-1-yl]sulfonylbenzonitrile
CID 63513521
(4-propoxyphenyl) 1-(4-cyanophenyl)sulfonylpiperidine-4-carboxylate
CID 26704386
4-[[(4-cyanophenyl)sulfonylamino]methyl]-N,N-dimethylpiperidine-1-sulfonamide
CID 122161873
4-(3-methoxy-4-methylpiperidin-1-yl)sulfonylbenzonitrile
CID 102675663
2-[1-(4-cyanophenyl)sulfonylpiperidin-4-yl]acetic acid
CID 78979719
3-(2,2-dimethylpropyl)-1-methylsulfonylpyrrolidine
CID 59148137
3-[3-(aminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile;hydrochloride
CID 119972184
4-[3-(aminomethyl)-4-methylpiperidin-1-yl]sulfonylbenzonitrile
CID 114960916

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl) (1-methylsulfonylpyrrolidin-3-yl)methanesulfonate?
The IUPAC name of (4-cyanophenyl) (1-methylsulfonylpyrrolidin-3-yl)methanesulfonate (CID 126815883) is (4-cyanophenyl) (1-methylsulfonylpyrrolidin-3-yl)methanesulfonate.
What is the SMILES notation for (4-cyanophenyl) (1-methylsulfonylpyrrolidin-3-yl)methanesulfonate?
The canonical SMILES for (4-cyanophenyl) (1-methylsulfonylpyrrolidin-3-yl)methanesulfonate is CS(=O)(=O)N1CCC(CS(=O)(=O)Oc2ccc(C#N)cc2)C1.
What is the InChIKey of (4-cyanophenyl) (1-methylsulfonylpyrrolidin-3-yl)methanesulfonate?
The InChIKey is BUGKBXNLSFASND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5S2/c1-21(16,17)15-7-6-12(9-15)10-22(18,19)20-13-4-2-11(8-14)3-5-13/h2-5,12H,6-7,9-10H2,1H3.
What are the key properties of (4-cyanophenyl) (1-methylsulfonylpyrrolidin-3-yl)methanesulfonate?
(4-cyanophenyl) (1-methylsulfonylpyrrolidin-3-yl)methanesulfonate has a molecular weight of 344.41 g/mol, XLogP of 0.55, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl) (1-methylsulfonylpyrrolidin-3-yl)methanesulfonate is sourced from PubChem (CID 126815883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).