2-isocyanato-1-(4-methylphenyl)sulfonylazepane

C14H18N2O3S — CID 64562696

IUPAC2-isocyanato-1-(4-methylphenyl)sulfonylazepane
SMILESCc1ccc(S(=O)(=O)N2CCCCCC2N=C=O)cc1
InChIInChI=1S/C14H18N2O3S/c1-12-6-8-13(9-7-12)20(18,19)16-10-4-2-3-5-14(16)15-11-17/h6-9,14H,2-5,10H2,1H3
InChIKeyFMKKXEASKBOPQG-UHFFFAOYSA-N
MW294.38 g/mol
LogP2.22
Rot. Bonds3

About 2-isocyanato-1-(4-methylphenyl)sulfonylazepane

2-isocyanato-1-(4-methylphenyl)sulfonylazepane (PubChem CID 64562696) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is 2-isocyanato-1-(4-methylphenyl)sulfonylazepane.

Molecular Properties

Compound Name2-isocyanato-1-(4-methylphenyl)sulfonylazepane
PubChem CID64562696
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Name2-isocyanato-1-(4-methylphenyl)sulfonylazepane
SMILESCc1ccc(S(=O)(=O)N2CCCCCC2N=C=O)cc1
InChIInChI=1S/C14H18N2O3S/c1-12-6-8-13(9-7-12)20(18,19)16-10-4-2-3-5-14(16)15-11-17/h6-9,14H,2-5,10H2,1H3
InChIKeyFMKKXEASKBOPQG-UHFFFAOYSA-N
XLogP2.22
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 ≤ 52.22
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

4-(2-isocyanatopyrrolidin-1-yl)sulfonyl-2-methylbenzonitrile
CID 106920447
1-(4-fluoro-2,6-dimethylphenyl)sulfonyl-2-isocyanatopiperidine
CID 107327702
2-isocyanato-1-(2-methylpyrazol-3-yl)sulfonylpiperidine
CID 104709999
2-cyclohexyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 151276711
1-(4-methylphenyl)sulfonylpiperidine-2-carbaldehyde
CID 11140100
1-cyclopropylsulfonyl-2-isocyanatoazepane
CID 64564256
1-cyclopentylsulfonyl-2-isocyanatoazepane
CID 105361219
(2R)-2-(iodomethyl)-1-(4-methylphenyl)sulfonylpiperidine
CID 15038479
5-(2-isocyanatopyrrolidin-1-yl)sulfonyl-2-methyl-1,3-thiazole
CID 103414770
2-isocyanato-1-(2-methyl-3-nitrophenyl)sulfonylpyrrolidine
CID 43099297
(2S)-1-(4-fluorophenyl)sulfonyl-2-(4-methylphenyl)azepane
CID 95078895
1-(5-bromo-3-methyltriazol-4-yl)sulfonyl-2-isocyanatoazepane
CID 106466729

Frequently Asked Questions

What is the IUPAC name of 2-isocyanato-1-(4-methylphenyl)sulfonylazepane?
The IUPAC name of 2-isocyanato-1-(4-methylphenyl)sulfonylazepane (CID 64562696) is 2-isocyanato-1-(4-methylphenyl)sulfonylazepane.
What is the SMILES notation for 2-isocyanato-1-(4-methylphenyl)sulfonylazepane?
The canonical SMILES for 2-isocyanato-1-(4-methylphenyl)sulfonylazepane is Cc1ccc(S(=O)(=O)N2CCCCCC2N=C=O)cc1.
What is the InChIKey of 2-isocyanato-1-(4-methylphenyl)sulfonylazepane?
The InChIKey is FMKKXEASKBOPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S/c1-12-6-8-13(9-7-12)20(18,19)16-10-4-2-3-5-14(16)15-11-17/h6-9,14H,2-5,10H2,1H3.
What are the key properties of 2-isocyanato-1-(4-methylphenyl)sulfonylazepane?
2-isocyanato-1-(4-methylphenyl)sulfonylazepane has a molecular weight of 294.38 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanato-1-(4-methylphenyl)sulfonylazepane is sourced from PubChem (CID 64562696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).