2-isocyanato-N-methyl-N-propan-2-ylazepane-1-sulfonamide

C11H21N3O3S — CID 64562700

IUPAC2-isocyanato-N-methyl-N-propan-2-ylazepane-1-sulfonamide
SMILESCC(C)N(C)S(=O)(=O)N1CCCCCC1N=C=O
InChIInChI=1S/C11H21N3O3S/c1-10(2)13(3)18(16,17)14-8-6-4-5-7-11(14)12-9-15/h10-11H,4-8H2,1-3H3
InChIKeyDHGKKOCFANTIDA-UHFFFAOYSA-N
MW275.37 g/mol
LogP1.11
Rot. Bonds4

About 2-isocyanato-N-methyl-N-propan-2-ylazepane-1-sulfonamide

2-isocyanato-N-methyl-N-propan-2-ylazepane-1-sulfonamide (PubChem CID 64562700) has the molecular formula C11H21N3O3S and a molecular weight of 275.37 g/mol. Its IUPAC name is 2-isocyanato-N-methyl-N-propan-2-ylazepane-1-sulfonamide.

Molecular Properties

Compound Name2-isocyanato-N-methyl-N-propan-2-ylazepane-1-sulfonamide
PubChem CID64562700
Molecular FormulaC11H21N3O3S
Molecular Weight275.37 g/mol
Exact Mass275.13
IUPAC Name2-isocyanato-N-methyl-N-propan-2-ylazepane-1-sulfonamide
SMILESCC(C)N(C)S(=O)(=O)N1CCCCCC1N=C=O
InChIInChI=1S/C11H21N3O3S/c1-10(2)13(3)18(16,17)14-8-6-4-5-7-11(14)12-9-15/h10-11H,4-8H2,1-3H3
InChIKeyDHGKKOCFANTIDA-UHFFFAOYSA-N
XLogP1.11
TPSA70.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
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'}

Analyze 2-isocyanato-N-methyl-N-propan-2-ylazepane-1-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-isocyanato-N-methyl-N-propan-2-ylazepane-1-sulfonamide?
The IUPAC name of 2-isocyanato-N-methyl-N-propan-2-ylazepane-1-sulfonamide (CID 64562700) is 2-isocyanato-N-methyl-N-propan-2-ylazepane-1-sulfonamide.
What is the SMILES notation for 2-isocyanato-N-methyl-N-propan-2-ylazepane-1-sulfonamide?
The canonical SMILES for 2-isocyanato-N-methyl-N-propan-2-ylazepane-1-sulfonamide is CC(C)N(C)S(=O)(=O)N1CCCCCC1N=C=O.
What is the InChIKey of 2-isocyanato-N-methyl-N-propan-2-ylazepane-1-sulfonamide?
The InChIKey is DHGKKOCFANTIDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O3S/c1-10(2)13(3)18(16,17)14-8-6-4-5-7-11(14)12-9-15/h10-11H,4-8H2,1-3H3.
What are the key properties of 2-isocyanato-N-methyl-N-propan-2-ylazepane-1-sulfonamide?
2-isocyanato-N-methyl-N-propan-2-ylazepane-1-sulfonamide has a molecular weight of 275.37 g/mol, XLogP of 1.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanato-N-methyl-N-propan-2-ylazepane-1-sulfonamide is sourced from PubChem (CID 64562700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).