N-(2-cyanoethyl)-N-propan-2-ylazepane-1-sulfonamide

C12H23N3O2S — CID 54996544

IUPACN-(2-cyanoethyl)-N-propan-2-ylazepane-1-sulfonamide
SMILESCC(C)N(CCC#N)S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C12H23N3O2S/c1-12(2)15(11-7-8-13)18(16,17)14-9-5-3-4-6-10-14/h12H,3-7,9-11H2,1-2H3
InChIKeyJAOASXBZMLXSHN-UHFFFAOYSA-N
MW273.40 g/mol
LogP1.73
Rot. Bonds5

About N-(2-cyanoethyl)-N-propan-2-ylazepane-1-sulfonamide

N-(2-cyanoethyl)-N-propan-2-ylazepane-1-sulfonamide (PubChem CID 54996544) has the molecular formula C12H23N3O2S and a molecular weight of 273.40 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-propan-2-ylazepane-1-sulfonamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-propan-2-ylazepane-1-sulfonamide
PubChem CID54996544
Molecular FormulaC12H23N3O2S
Molecular Weight273.40 g/mol
Exact Mass273.15
IUPAC NameN-(2-cyanoethyl)-N-propan-2-ylazepane-1-sulfonamide
SMILESCC(C)N(CCC#N)S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C12H23N3O2S/c1-12(2)15(11-7-8-13)18(16,17)14-9-5-3-4-6-10-14/h12H,3-7,9-11H2,1-2H3
InChIKeyJAOASXBZMLXSHN-UHFFFAOYSA-N
XLogP1.73
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-propan-2-ylazepane-1-sulfonamide?
The IUPAC name of N-(2-cyanoethyl)-N-propan-2-ylazepane-1-sulfonamide (CID 54996544) is N-(2-cyanoethyl)-N-propan-2-ylazepane-1-sulfonamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-propan-2-ylazepane-1-sulfonamide?
The canonical SMILES for N-(2-cyanoethyl)-N-propan-2-ylazepane-1-sulfonamide is CC(C)N(CCC#N)S(=O)(=O)N1CCCCCC1.
What is the InChIKey of N-(2-cyanoethyl)-N-propan-2-ylazepane-1-sulfonamide?
The InChIKey is JAOASXBZMLXSHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O2S/c1-12(2)15(11-7-8-13)18(16,17)14-9-5-3-4-6-10-14/h12H,3-7,9-11H2,1-2H3.
What are the key properties of N-(2-cyanoethyl)-N-propan-2-ylazepane-1-sulfonamide?
N-(2-cyanoethyl)-N-propan-2-ylazepane-1-sulfonamide has a molecular weight of 273.40 g/mol, XLogP of 1.73, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-propan-2-ylazepane-1-sulfonamide is sourced from PubChem (CID 54996544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).