2-isocyanato-1-(3-methoxypropylsulfonyl)azepane

C11H20N2O4S — CID 64562109

IUPAC2-isocyanato-1-(3-methoxypropylsulfonyl)azepane
SMILESCOCCCS(=O)(=O)N1CCCCCC1N=C=O
InChIInChI=1S/C11H20N2O4S/c1-17-8-5-9-18(15,16)13-7-4-2-3-6-11(13)12-10-14/h11H,2-9H2,1H3
InChIKeyRXYZLDRMSAUQBU-UHFFFAOYSA-N
MW276.36 g/mol
LogP0.89
Rot. Bonds6

About 2-isocyanato-1-(3-methoxypropylsulfonyl)azepane

2-isocyanato-1-(3-methoxypropylsulfonyl)azepane (PubChem CID 64562109) has the molecular formula C11H20N2O4S and a molecular weight of 276.36 g/mol. Its IUPAC name is 2-isocyanato-1-(3-methoxypropylsulfonyl)azepane.

Molecular Properties

Compound Name2-isocyanato-1-(3-methoxypropylsulfonyl)azepane
PubChem CID64562109
Molecular FormulaC11H20N2O4S
Molecular Weight276.36 g/mol
Exact Mass276.11
IUPAC Name2-isocyanato-1-(3-methoxypropylsulfonyl)azepane
SMILESCOCCCS(=O)(=O)N1CCCCCC1N=C=O
InChIInChI=1S/C11H20N2O4S/c1-17-8-5-9-18(15,16)13-7-4-2-3-6-11(13)12-10-14/h11H,2-9H2,1H3
InChIKeyRXYZLDRMSAUQBU-UHFFFAOYSA-N
XLogP0.89
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-Isocyanato-1-(2-methoxyethylsulfonyl)piperidine
CID 61608866
1-(2-Ethoxyethylsulfonyl)-2-isocyanatopiperidine
CID 63245930
2-Isocyanato-1-(3-methoxypropylsulfonyl)piperidine
CID 63289917
2-Isocyanato-1-(oxolan-2-ylmethylsulfonyl)azepane
CID 64561719
2-Isocyanato-1-propan-2-ylsulfonylazepane
CID 64561915
1-Tert-butylsulfonyl-2-isocyanatoazepane
CID 64561917
2-Isocyanato-1-propylsulfonylazepane
CID 64562305
1-Butylsulfonyl-2-isocyanatoazepane
CID 64562306
1-Ethylsulfonyl-2-isocyanatoazepane
CID 64562697
2-Isocyanato-1-(oxan-4-ylsulfonyl)azepane
CID 64562701
2-Isocyanato-1-(2-methylsulfonylethylsulfonyl)azepane
CID 64562893
2-Isocyanato-1-(2-methoxyethylsulfonyl)azepane
CID 64564060

Frequently Asked Questions

What is the IUPAC name of 2-isocyanato-1-(3-methoxypropylsulfonyl)azepane?
The IUPAC name of 2-isocyanato-1-(3-methoxypropylsulfonyl)azepane (CID 64562109) is 2-isocyanato-1-(3-methoxypropylsulfonyl)azepane.
What is the SMILES notation for 2-isocyanato-1-(3-methoxypropylsulfonyl)azepane?
The canonical SMILES for 2-isocyanato-1-(3-methoxypropylsulfonyl)azepane is COCCCS(=O)(=O)N1CCCCCC1N=C=O.
What is the InChIKey of 2-isocyanato-1-(3-methoxypropylsulfonyl)azepane?
The InChIKey is RXYZLDRMSAUQBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O4S/c1-17-8-5-9-18(15,16)13-7-4-2-3-6-11(13)12-10-14/h11H,2-9H2,1H3.
What are the key properties of 2-isocyanato-1-(3-methoxypropylsulfonyl)azepane?
2-isocyanato-1-(3-methoxypropylsulfonyl)azepane has a molecular weight of 276.36 g/mol, XLogP of 0.89, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanato-1-(3-methoxypropylsulfonyl)azepane is sourced from PubChem (CID 64562109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).