N-(2-aminoethyl)-N-(2,2-difluoroethyl)azepane-1-sulfonamide

C10H21F2N3O2S — CID 107493832

IUPACN-(2-aminoethyl)-N-(2,2-difluoroethyl)azepane-1-sulfonamide
SMILESNCCN(CC(F)F)S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C10H21F2N3O2S/c11-10(12)9-15(8-5-13)18(16,17)14-6-3-1-2-4-7-14/h10H,1-9,13H2
InChIKeyUMRDSNGVOCWETN-UHFFFAOYSA-N
MW285.36 g/mol
LogP0.63
Rot. Bonds6

About N-(2-aminoethyl)-N-(2,2-difluoroethyl)azepane-1-sulfonamide

N-(2-aminoethyl)-N-(2,2-difluoroethyl)azepane-1-sulfonamide (PubChem CID 107493832) has the molecular formula C10H21F2N3O2S and a molecular weight of 285.36 g/mol. Its IUPAC name is N-(2-aminoethyl)-N-(2,2-difluoroethyl)azepane-1-sulfonamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-N-(2,2-difluoroethyl)azepane-1-sulfonamide
PubChem CID107493832
Molecular FormulaC10H21F2N3O2S
Molecular Weight285.36 g/mol
Exact Mass285.13
IUPAC NameN-(2-aminoethyl)-N-(2,2-difluoroethyl)azepane-1-sulfonamide
SMILESNCCN(CC(F)F)S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C10H21F2N3O2S/c11-10(12)9-15(8-5-13)18(16,17)14-6-3-1-2-4-7-14/h10H,1-9,13H2
InChIKeyUMRDSNGVOCWETN-UHFFFAOYSA-N
XLogP0.63
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.36
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-N-(2,2-difluoroethyl)azepane-1-sulfonamide?
The IUPAC name of N-(2-aminoethyl)-N-(2,2-difluoroethyl)azepane-1-sulfonamide (CID 107493832) is N-(2-aminoethyl)-N-(2,2-difluoroethyl)azepane-1-sulfonamide.
What is the SMILES notation for N-(2-aminoethyl)-N-(2,2-difluoroethyl)azepane-1-sulfonamide?
The canonical SMILES for N-(2-aminoethyl)-N-(2,2-difluoroethyl)azepane-1-sulfonamide is NCCN(CC(F)F)S(=O)(=O)N1CCCCCC1.
What is the InChIKey of N-(2-aminoethyl)-N-(2,2-difluoroethyl)azepane-1-sulfonamide?
The InChIKey is UMRDSNGVOCWETN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21F2N3O2S/c11-10(12)9-15(8-5-13)18(16,17)14-6-3-1-2-4-7-14/h10H,1-9,13H2.
What are the key properties of N-(2-aminoethyl)-N-(2,2-difluoroethyl)azepane-1-sulfonamide?
N-(2-aminoethyl)-N-(2,2-difluoroethyl)azepane-1-sulfonamide has a molecular weight of 285.36 g/mol, XLogP of 0.63, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-N-(2,2-difluoroethyl)azepane-1-sulfonamide is sourced from PubChem (CID 107493832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).