1-(3,4-dimethylphenyl)sulfonyl-4-isocyanatopiperidine

C14H18N2O3S — CID 28941465

IUPAC1-(3,4-dimethylphenyl)sulfonyl-4-isocyanatopiperidine
SMILESCc1ccc(S(=O)(=O)N2CCC(N=C=O)CC2)cc1C
InChIInChI=1S/C14H18N2O3S/c1-11-3-4-14(9-12(11)2)20(18,19)16-7-5-13(6-8-16)15-10-17/h3-4,9,13H,5-8H2,1-2H3
InChIKeyVVWRKFOYQGQRAU-UHFFFAOYSA-N
MW294.38 g/mol
LogP1.79
Rot. Bonds3

About 1-(3,4-dimethylphenyl)sulfonyl-4-isocyanatopiperidine

1-(3,4-dimethylphenyl)sulfonyl-4-isocyanatopiperidine (PubChem CID 28941465) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)sulfonyl-4-isocyanatopiperidine.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)sulfonyl-4-isocyanatopiperidine
PubChem CID28941465
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Name1-(3,4-dimethylphenyl)sulfonyl-4-isocyanatopiperidine
SMILESCc1ccc(S(=O)(=O)N2CCC(N=C=O)CC2)cc1C
InChIInChI=1S/C14H18N2O3S/c1-11-3-4-14(9-12(11)2)20(18,19)16-7-5-13(6-8-16)15-10-17/h3-4,9,13H,5-8H2,1-2H3
InChIKeyVVWRKFOYQGQRAU-UHFFFAOYSA-N
XLogP1.79
TPSA66.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2,5-dimethylphenyl)sulfonyl-4-isocyanatopiperidine
CID 28941143
1-(3,4-dimethylphenyl)sulfonyl-4-methylpiperidine
CID 876436
4-bromo-1-(3,4-dimethylphenyl)sulfonylpiperidine
CID 80673573
1-(3,4-dimethylphenyl)sulfonyl-4-(4-methylpiperidin-1-yl)sulfonylpiperazine
CID 6499792
1-cyclopentylsulfonyl-4-(3,4-dimethylphenyl)sulfonylpiperazine
CID 110363746
[(3S)-1-(3,4-dimethylphenyl)sulfonylpyrrolidin-3-yl]methanol
CID 159366004
1-[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]pyrrolidine-2,5-dione
CID 113083123
1-(3,4-dimethylphenyl)sulfonyl-N-ethylpiperidin-4-amine
CID 60819969
1-cyclopentyl-4-(3,4-dimethylphenyl)sulfonylpiperazine
CID 110708923
4-(3,4-dimethylphenyl)sulfonylpiperazin-1-amine
CID 82305650
1-(3,4-dimethylphenyl)sulfonyl-3-methylsulfanylpiperidine
CID 91813604
[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 4806788

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)sulfonyl-4-isocyanatopiperidine?
The IUPAC name of 1-(3,4-dimethylphenyl)sulfonyl-4-isocyanatopiperidine (CID 28941465) is 1-(3,4-dimethylphenyl)sulfonyl-4-isocyanatopiperidine.
What is the SMILES notation for 1-(3,4-dimethylphenyl)sulfonyl-4-isocyanatopiperidine?
The canonical SMILES for 1-(3,4-dimethylphenyl)sulfonyl-4-isocyanatopiperidine is Cc1ccc(S(=O)(=O)N2CCC(N=C=O)CC2)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)sulfonyl-4-isocyanatopiperidine?
The InChIKey is VVWRKFOYQGQRAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S/c1-11-3-4-14(9-12(11)2)20(18,19)16-7-5-13(6-8-16)15-10-17/h3-4,9,13H,5-8H2,1-2H3.
What are the key properties of 1-(3,4-dimethylphenyl)sulfonyl-4-isocyanatopiperidine?
1-(3,4-dimethylphenyl)sulfonyl-4-isocyanatopiperidine has a molecular weight of 294.38 g/mol, XLogP of 1.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)sulfonyl-4-isocyanatopiperidine is sourced from PubChem (CID 28941465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).