2-isocyanato-N,N-dimethylazepane-1-sulfonamide

C9H17N3O3S — CID 64562309

IUPAC2-isocyanato-N,N-dimethylazepane-1-sulfonamide
SMILESCN(C)S(=O)(=O)N1CCCCCC1N=C=O
InChIInChI=1S/C9H17N3O3S/c1-11(2)16(14,15)12-7-5-3-4-6-9(12)10-8-13/h9H,3-7H2,1-2H3
InChIKeyIBPNHXBMOQMTRT-UHFFFAOYSA-N
MW247.32 g/mol
LogP0.33
Rot. Bonds3

About 2-isocyanato-N,N-dimethylazepane-1-sulfonamide

2-isocyanato-N,N-dimethylazepane-1-sulfonamide (PubChem CID 64562309) has the molecular formula C9H17N3O3S and a molecular weight of 247.32 g/mol. Its IUPAC name is 2-isocyanato-N,N-dimethylazepane-1-sulfonamide.

Molecular Properties

Compound Name2-isocyanato-N,N-dimethylazepane-1-sulfonamide
PubChem CID64562309
Molecular FormulaC9H17N3O3S
Molecular Weight247.32 g/mol
Exact Mass247.10
IUPAC Name2-isocyanato-N,N-dimethylazepane-1-sulfonamide
SMILESCN(C)S(=O)(=O)N1CCCCCC1N=C=O
InChIInChI=1S/C9H17N3O3S/c1-11(2)16(14,15)12-7-5-3-4-6-9(12)10-8-13/h9H,3-7H2,1-2H3
InChIKeyIBPNHXBMOQMTRT-UHFFFAOYSA-N
XLogP0.33
TPSA70.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 50.33
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-(2-Isocyanatopyrrolidin-1-yl)sulfonylazepane
CID 43210435
1-(2-Isocyanatopiperidin-1-yl)sulfonylazepane
CID 43210444
2-Isocyanato-1-propan-2-ylsulfonylazepane
CID 64561915
1-Tert-butylsulfonyl-2-isocyanatoazepane
CID 64561917
2-Isocyanato-1-piperidin-1-ylsulfonylazepane
CID 64562112
2-Isocyanato-1-(4-methylpiperidin-1-yl)sulfonylazepane
CID 64562113
2-Isocyanato-1-propylsulfonylazepane
CID 64562305
1-Butylsulfonyl-2-isocyanatoazepane
CID 64562306
2-Isocyanato-1-(2-methylpiperidin-1-yl)sulfonylazepane
CID 64562308
1-Ethylsulfonyl-2-isocyanatoazepane
CID 64562697
2-isocyanato-N-methyl-N-propan-2-ylazepane-1-sulfonamide
CID 64562700
2-Isocyanato-1-(3-methylpiperidin-1-yl)sulfonylazepane
CID 64563667

Frequently Asked Questions

What is the IUPAC name of 2-isocyanato-N,N-dimethylazepane-1-sulfonamide?
The IUPAC name of 2-isocyanato-N,N-dimethylazepane-1-sulfonamide (CID 64562309) is 2-isocyanato-N,N-dimethylazepane-1-sulfonamide.
What is the SMILES notation for 2-isocyanato-N,N-dimethylazepane-1-sulfonamide?
The canonical SMILES for 2-isocyanato-N,N-dimethylazepane-1-sulfonamide is CN(C)S(=O)(=O)N1CCCCCC1N=C=O.
What is the InChIKey of 2-isocyanato-N,N-dimethylazepane-1-sulfonamide?
The InChIKey is IBPNHXBMOQMTRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O3S/c1-11(2)16(14,15)12-7-5-3-4-6-9(12)10-8-13/h9H,3-7H2,1-2H3.
What are the key properties of 2-isocyanato-N,N-dimethylazepane-1-sulfonamide?
2-isocyanato-N,N-dimethylazepane-1-sulfonamide has a molecular weight of 247.32 g/mol, XLogP of 0.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanato-N,N-dimethylazepane-1-sulfonamide is sourced from PubChem (CID 64562309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).