1-cyclohexylsulfonyl-2-isocyanatoazepane

C13H22N2O3S — CID 64564252

IUPAC1-cyclohexylsulfonyl-2-isocyanatoazepane
SMILESO=C=NC1CCCCCN1S(=O)(=O)C1CCCCC1
InChIInChI=1S/C13H22N2O3S/c16-11-14-13-9-5-2-6-10-15(13)19(17,18)12-7-3-1-4-8-12/h12-13H,1-10H2
InChIKeyQYZFKPCNFBEBTB-UHFFFAOYSA-N
MW286.40 g/mol
LogP2.19
Rot. Bonds3

About 1-cyclohexylsulfonyl-2-isocyanatoazepane

1-cyclohexylsulfonyl-2-isocyanatoazepane (PubChem CID 64564252) has the molecular formula C13H22N2O3S and a molecular weight of 286.40 g/mol. Its IUPAC name is 1-cyclohexylsulfonyl-2-isocyanatoazepane.

Molecular Properties

Compound Name1-cyclohexylsulfonyl-2-isocyanatoazepane
PubChem CID64564252
Molecular FormulaC13H22N2O3S
Molecular Weight286.40 g/mol
Exact Mass286.14
IUPAC Name1-cyclohexylsulfonyl-2-isocyanatoazepane
SMILESO=C=NC1CCCCCN1S(=O)(=O)C1CCCCC1
InChIInChI=1S/C13H22N2O3S/c16-11-14-13-9-5-2-6-10-15(13)19(17,18)12-7-3-1-4-8-12/h12-13H,1-10H2
InChIKeyQYZFKPCNFBEBTB-UHFFFAOYSA-N
XLogP2.19
TPSA66.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 52.19
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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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexylsulfonyl-2-isocyanatoazepane?
The IUPAC name of 1-cyclohexylsulfonyl-2-isocyanatoazepane (CID 64564252) is 1-cyclohexylsulfonyl-2-isocyanatoazepane.
What is the SMILES notation for 1-cyclohexylsulfonyl-2-isocyanatoazepane?
The canonical SMILES for 1-cyclohexylsulfonyl-2-isocyanatoazepane is O=C=NC1CCCCCN1S(=O)(=O)C1CCCCC1.
What is the InChIKey of 1-cyclohexylsulfonyl-2-isocyanatoazepane?
The InChIKey is QYZFKPCNFBEBTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3S/c16-11-14-13-9-5-2-6-10-15(13)19(17,18)12-7-3-1-4-8-12/h12-13H,1-10H2.
What are the key properties of 1-cyclohexylsulfonyl-2-isocyanatoazepane?
1-cyclohexylsulfonyl-2-isocyanatoazepane has a molecular weight of 286.40 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexylsulfonyl-2-isocyanatoazepane is sourced from PubChem (CID 64564252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).