1,4-diazepane-1-sulfonamide

C5H13N3O2S — CID 24705420

IUPAC1,4-diazepane-1-sulfonamide
SMILESNS(=O)(=O)N1CCCNCC1
InChIInChI=1S/C5H13N3O2S/c6-11(9,10)8-4-1-2-7-3-5-8/h7H,1-5H2,(H2,6,9,10)
InChIKeyOWWXXNVDTAJQFY-UHFFFAOYSA-N
MW179.24 g/mol
LogP-1.51
Rot. Bonds1

About 1,4-diazepane-1-sulfonamide

1,4-diazepane-1-sulfonamide (PubChem CID 24705420) has the molecular formula C5H13N3O2S and a molecular weight of 179.24 g/mol. Its IUPAC name is 1,4-diazepane-1-sulfonamide.

Molecular Properties

Compound Name1,4-diazepane-1-sulfonamide
PubChem CID24705420
Molecular FormulaC5H13N3O2S
Molecular Weight179.24 g/mol
Exact Mass179.07
IUPAC Name1,4-diazepane-1-sulfonamide
SMILESNS(=O)(=O)N1CCCNCC1
InChIInChI=1S/C5H13N3O2S/c6-11(9,10)8-4-1-2-7-3-5-8/h7H,1-5H2,(H2,6,9,10)
InChIKeyOWWXXNVDTAJQFY-UHFFFAOYSA-N
XLogP-1.51
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.24
LogP ≤ 5-1.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,4-diazepane-1-sulfonamide?
The IUPAC name of 1,4-diazepane-1-sulfonamide (CID 24705420) is 1,4-diazepane-1-sulfonamide.
What is the SMILES notation for 1,4-diazepane-1-sulfonamide?
The canonical SMILES for 1,4-diazepane-1-sulfonamide is NS(=O)(=O)N1CCCNCC1.
What is the InChIKey of 1,4-diazepane-1-sulfonamide?
The InChIKey is OWWXXNVDTAJQFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13N3O2S/c6-11(9,10)8-4-1-2-7-3-5-8/h7H,1-5H2,(H2,6,9,10).
What are the key properties of 1,4-diazepane-1-sulfonamide?
1,4-diazepane-1-sulfonamide has a molecular weight of 179.24 g/mol, XLogP of -1.51, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazepane-1-sulfonamide is sourced from PubChem (CID 24705420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).