4-(2-isocyanatopyrrolidin-1-yl)sulfonyl-2-methylbenzonitrile

C13H13N3O3S — CID 106920447

IUPAC4-(2-isocyanatopyrrolidin-1-yl)sulfonyl-2-methylbenzonitrile
SMILESCc1cc(S(=O)(=O)N2CCCC2N=C=O)ccc1C#N
InChIInChI=1S/C13H13N3O3S/c1-10-7-12(5-4-11(10)8-14)20(18,19)16-6-2-3-13(16)15-9-17/h4-5,7,13H,2-3,6H2,1H3
InChIKeyQDBZTKFDYSHSJW-UHFFFAOYSA-N
MW291.33 g/mol
LogP1.31
Rot. Bonds3

About 4-(2-isocyanatopyrrolidin-1-yl)sulfonyl-2-methylbenzonitrile

4-(2-isocyanatopyrrolidin-1-yl)sulfonyl-2-methylbenzonitrile (PubChem CID 106920447) has the molecular formula C13H13N3O3S and a molecular weight of 291.33 g/mol. Its IUPAC name is 4-(2-isocyanatopyrrolidin-1-yl)sulfonyl-2-methylbenzonitrile.

Molecular Properties

Compound Name4-(2-isocyanatopyrrolidin-1-yl)sulfonyl-2-methylbenzonitrile
PubChem CID106920447
Molecular FormulaC13H13N3O3S
Molecular Weight291.33 g/mol
Exact Mass291.07
IUPAC Name4-(2-isocyanatopyrrolidin-1-yl)sulfonyl-2-methylbenzonitrile
SMILESCc1cc(S(=O)(=O)N2CCCC2N=C=O)ccc1C#N
InChIInChI=1S/C13H13N3O3S/c1-10-7-12(5-4-11(10)8-14)20(18,19)16-6-2-3-13(16)15-9-17/h4-5,7,13H,2-3,6H2,1H3
InChIKeyQDBZTKFDYSHSJW-UHFFFAOYSA-N
XLogP1.31
TPSA90.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

4-(2-ethylpyrrolidin-1-yl)sulfonyl-2-methylbenzonitrile
CID 106833218
1-(4-cyano-3-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 106832975
methyl 1-(4-cyano-3-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 106832984
2-isocyanato-1-(4-methylphenyl)sulfonylazepane
CID 64562696
2-methyl-4-(3-methylmorpholin-4-yl)sulfonylbenzonitrile
CID 106833027
(3S)-1-(4-cyano-3-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 106831558
4-[4-(aminomethyl)piperidin-1-yl]sulfonyl-2-methylbenzonitrile
CID 106920510
2-isocyanato-1-(2-methyl-3-nitrophenyl)sulfonylpyrrolidine
CID 43099297
2-methyl-4-[3-(methylaminomethyl)piperidin-1-yl]sulfonylbenzonitrile;hydrochloride
CID 120999026
3-[4-(2-ethylpyrrolidin-1-yl)sulfonyl-2-methylphenyl]prop-2-yn-1-amine
CID 60973544
4-chloro-3-(2-isocyanatopiperidin-1-yl)sulfonylbenzonitrile
CID 80696368
methyl 1-(4-cyano-3-methylphenyl)sulfonylpyrrolidine-3-carboxylate
CID 106833100

Frequently Asked Questions

What is the IUPAC name of 4-(2-isocyanatopyrrolidin-1-yl)sulfonyl-2-methylbenzonitrile?
The IUPAC name of 4-(2-isocyanatopyrrolidin-1-yl)sulfonyl-2-methylbenzonitrile (CID 106920447) is 4-(2-isocyanatopyrrolidin-1-yl)sulfonyl-2-methylbenzonitrile.
What is the SMILES notation for 4-(2-isocyanatopyrrolidin-1-yl)sulfonyl-2-methylbenzonitrile?
The canonical SMILES for 4-(2-isocyanatopyrrolidin-1-yl)sulfonyl-2-methylbenzonitrile is Cc1cc(S(=O)(=O)N2CCCC2N=C=O)ccc1C#N.
What is the InChIKey of 4-(2-isocyanatopyrrolidin-1-yl)sulfonyl-2-methylbenzonitrile?
The InChIKey is QDBZTKFDYSHSJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3S/c1-10-7-12(5-4-11(10)8-14)20(18,19)16-6-2-3-13(16)15-9-17/h4-5,7,13H,2-3,6H2,1H3.
What are the key properties of 4-(2-isocyanatopyrrolidin-1-yl)sulfonyl-2-methylbenzonitrile?
4-(2-isocyanatopyrrolidin-1-yl)sulfonyl-2-methylbenzonitrile has a molecular weight of 291.33 g/mol, XLogP of 1.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-isocyanatopyrrolidin-1-yl)sulfonyl-2-methylbenzonitrile is sourced from PubChem (CID 106920447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).