N,N-diethyl-2-isocyanatoazepane-1-sulfonamide

C11H21N3O3S — CID 64564454

IUPACN,N-diethyl-2-isocyanatoazepane-1-sulfonamide
SMILESCCN(CC)S(=O)(=O)N1CCCCCC1N=C=O
InChIInChI=1S/C11H21N3O3S/c1-3-13(4-2)18(16,17)14-9-7-5-6-8-11(14)12-10-15/h11H,3-9H2,1-2H3
InChIKeyFQOYZIXVSTYYDQ-UHFFFAOYSA-N
MW275.37 g/mol
LogP1.11
Rot. Bonds5

About N,N-diethyl-2-isocyanatoazepane-1-sulfonamide

N,N-diethyl-2-isocyanatoazepane-1-sulfonamide (PubChem CID 64564454) has the molecular formula C11H21N3O3S and a molecular weight of 275.37 g/mol. Its IUPAC name is N,N-diethyl-2-isocyanatoazepane-1-sulfonamide.

Molecular Properties

Compound NameN,N-diethyl-2-isocyanatoazepane-1-sulfonamide
PubChem CID64564454
Molecular FormulaC11H21N3O3S
Molecular Weight275.37 g/mol
Exact Mass275.13
IUPAC NameN,N-diethyl-2-isocyanatoazepane-1-sulfonamide
SMILESCCN(CC)S(=O)(=O)N1CCCCCC1N=C=O
InChIInChI=1S/C11H21N3O3S/c1-3-13(4-2)18(16,17)14-9-7-5-6-8-11(14)12-10-15/h11H,3-9H2,1-2H3
InChIKeyFQOYZIXVSTYYDQ-UHFFFAOYSA-N
XLogP1.11
TPSA70.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 51.11
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 N,N-diethyl-2-isocyanatoazepane-1-sulfonamide?
The IUPAC name of N,N-diethyl-2-isocyanatoazepane-1-sulfonamide (CID 64564454) is N,N-diethyl-2-isocyanatoazepane-1-sulfonamide.
What is the SMILES notation for N,N-diethyl-2-isocyanatoazepane-1-sulfonamide?
The canonical SMILES for N,N-diethyl-2-isocyanatoazepane-1-sulfonamide is CCN(CC)S(=O)(=O)N1CCCCCC1N=C=O.
What is the InChIKey of N,N-diethyl-2-isocyanatoazepane-1-sulfonamide?
The InChIKey is FQOYZIXVSTYYDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O3S/c1-3-13(4-2)18(16,17)14-9-7-5-6-8-11(14)12-10-15/h11H,3-9H2,1-2H3.
What are the key properties of N,N-diethyl-2-isocyanatoazepane-1-sulfonamide?
N,N-diethyl-2-isocyanatoazepane-1-sulfonamide has a molecular weight of 275.37 g/mol, XLogP of 1.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-isocyanatoazepane-1-sulfonamide is sourced from PubChem (CID 64564454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).