1-cyclopentylsulfonyl-2-isocyanatoazepane

C12H20N2O3S — CID 105361219

IUPAC1-cyclopentylsulfonyl-2-isocyanatoazepane
SMILESO=C=NC1CCCCCN1S(=O)(=O)C1CCCC1
InChIInChI=1S/C12H20N2O3S/c15-10-13-12-8-2-1-5-9-14(12)18(16,17)11-6-3-4-7-11/h11-12H,1-9H2
InChIKeyHAHHYWUCWVBJAL-UHFFFAOYSA-N
MW272.37 g/mol
LogP1.80
Rot. Bonds3

About 1-cyclopentylsulfonyl-2-isocyanatoazepane

1-cyclopentylsulfonyl-2-isocyanatoazepane (PubChem CID 105361219) has the molecular formula C12H20N2O3S and a molecular weight of 272.37 g/mol. Its IUPAC name is 1-cyclopentylsulfonyl-2-isocyanatoazepane.

Molecular Properties

Compound Name1-cyclopentylsulfonyl-2-isocyanatoazepane
PubChem CID105361219
Molecular FormulaC12H20N2O3S
Molecular Weight272.37 g/mol
Exact Mass272.12
IUPAC Name1-cyclopentylsulfonyl-2-isocyanatoazepane
SMILESO=C=NC1CCCCCN1S(=O)(=O)C1CCCC1
InChIInChI=1S/C12H20N2O3S/c15-10-13-12-8-2-1-5-9-14(12)18(16,17)11-6-3-4-7-11/h11-12H,1-9H2
InChIKeyHAHHYWUCWVBJAL-UHFFFAOYSA-N
XLogP1.80
TPSA66.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 51.80
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-cyclopropylsulfonyl-2-isocyanatoazepane
CID 64564256
4-cyclopentylsulfonyl-3-isocyanatomorpholine
CID 105361220
1-tert-butylsulfonyl-2-isocyanatopiperidine
CID 63687500
2-isocyanato-1-(2-methylsulfonylethylsulfonyl)azepane
CID 64562893
2-isocyanato-1-(3-methylpiperidin-1-yl)sulfonylazepane
CID 64563667
2-isocyanato-1-(4-methylphenyl)sulfonylazepane
CID 64562696
1-(5-bromo-3-methyltriazol-4-yl)sulfonyl-2-isocyanatoazepane
CID 106466729
2-isocyanato-1-propan-2-ylsulfonylpyrrolidine
CID 60864940
2-isocyanato-1-(3-methoxypropylsulfonyl)piperidine
CID 63289917
1-(4-fluoro-2,6-dimethylphenyl)sulfonyl-2-isocyanatopiperidine
CID 107327702
2-isocyanato-1-(2-methylpyrazol-3-yl)sulfonylpiperidine
CID 104709999
2-isocyanato-1-(3-methylbutylsulfonyl)pyrrolidine
CID 63856414

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentylsulfonyl-2-isocyanatoazepane?
The IUPAC name of 1-cyclopentylsulfonyl-2-isocyanatoazepane (CID 105361219) is 1-cyclopentylsulfonyl-2-isocyanatoazepane.
What is the SMILES notation for 1-cyclopentylsulfonyl-2-isocyanatoazepane?
The canonical SMILES for 1-cyclopentylsulfonyl-2-isocyanatoazepane is O=C=NC1CCCCCN1S(=O)(=O)C1CCCC1.
What is the InChIKey of 1-cyclopentylsulfonyl-2-isocyanatoazepane?
The InChIKey is HAHHYWUCWVBJAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3S/c15-10-13-12-8-2-1-5-9-14(12)18(16,17)11-6-3-4-7-11/h11-12H,1-9H2.
What are the key properties of 1-cyclopentylsulfonyl-2-isocyanatoazepane?
1-cyclopentylsulfonyl-2-isocyanatoazepane has a molecular weight of 272.37 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentylsulfonyl-2-isocyanatoazepane is sourced from PubChem (CID 105361219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).