N-[(2,5-dimethylfuran-3-yl)methyl]azepane-1-sulfonamide

C13H22N2O3S — CID 86952214

IUPACN-[(2,5-dimethylfuran-3-yl)methyl]azepane-1-sulfonamide
SMILESCc1cc(CNS(=O)(=O)N2CCCCCC2)c(C)o1
InChIInChI=1S/C13H22N2O3S/c1-11-9-13(12(2)18-11)10-14-19(16,17)15-7-5-3-4-6-8-15/h9,14H,3-8,10H2,1-2H3
InChIKeyPVHUGLYRLWJXJQ-UHFFFAOYSA-N
MW286.40 g/mol
LogP2.11
Rot. Bonds4

About N-[(2,5-dimethylfuran-3-yl)methyl]azepane-1-sulfonamide

N-[(2,5-dimethylfuran-3-yl)methyl]azepane-1-sulfonamide (PubChem CID 86952214) has the molecular formula C13H22N2O3S and a molecular weight of 286.40 g/mol. Its IUPAC name is N-[(2,5-dimethylfuran-3-yl)methyl]azepane-1-sulfonamide.

Molecular Properties

Compound NameN-[(2,5-dimethylfuran-3-yl)methyl]azepane-1-sulfonamide
PubChem CID86952214
Molecular FormulaC13H22N2O3S
Molecular Weight286.40 g/mol
Exact Mass286.14
IUPAC NameN-[(2,5-dimethylfuran-3-yl)methyl]azepane-1-sulfonamide
SMILESCc1cc(CNS(=O)(=O)N2CCCCCC2)c(C)o1
InChIInChI=1S/C13H22N2O3S/c1-11-9-13(12(2)18-11)10-14-19(16,17)15-7-5-3-4-6-8-15/h9,14H,3-8,10H2,1-2H3
InChIKeyPVHUGLYRLWJXJQ-UHFFFAOYSA-N
XLogP2.11
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dimethylfuran-3-yl)methyl]azepane-1-sulfonamide?
The IUPAC name of N-[(2,5-dimethylfuran-3-yl)methyl]azepane-1-sulfonamide (CID 86952214) is N-[(2,5-dimethylfuran-3-yl)methyl]azepane-1-sulfonamide.
What is the SMILES notation for N-[(2,5-dimethylfuran-3-yl)methyl]azepane-1-sulfonamide?
The canonical SMILES for N-[(2,5-dimethylfuran-3-yl)methyl]azepane-1-sulfonamide is Cc1cc(CNS(=O)(=O)N2CCCCCC2)c(C)o1.
What is the InChIKey of N-[(2,5-dimethylfuran-3-yl)methyl]azepane-1-sulfonamide?
The InChIKey is PVHUGLYRLWJXJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3S/c1-11-9-13(12(2)18-11)10-14-19(16,17)15-7-5-3-4-6-8-15/h9,14H,3-8,10H2,1-2H3.
What are the key properties of N-[(2,5-dimethylfuran-3-yl)methyl]azepane-1-sulfonamide?
N-[(2,5-dimethylfuran-3-yl)methyl]azepane-1-sulfonamide has a molecular weight of 286.40 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dimethylfuran-3-yl)methyl]azepane-1-sulfonamide is sourced from PubChem (CID 86952214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).