4-amino-N-ethyl-3-(5-oxo-1,4-diazepan-1-yl)benzenesulfonamide

C13H20N4O3S — CID 82902271

IUPAC4-amino-N-ethyl-3-(5-oxo-1,4-diazepan-1-yl)benzenesulfonamide
SMILESCCNS(=O)(=O)c1ccc(N)c(N2CCNC(=O)CC2)c1
InChIInChI=1S/C13H20N4O3S/c1-2-16-21(19,20)10-3-4-11(14)12(9-10)17-7-5-13(18)15-6-8-17/h3-4,9,16H,2,5-8,14H2,1H3,(H,15,18)
InChIKeyRYPKWENPFDFJKG-UHFFFAOYSA-N
MW312.40 g/mol
LogP-0.11
Rot. Bonds4

About 4-amino-N-ethyl-3-(5-oxo-1,4-diazepan-1-yl)benzenesulfonamide

4-amino-N-ethyl-3-(5-oxo-1,4-diazepan-1-yl)benzenesulfonamide (PubChem CID 82902271) has the molecular formula C13H20N4O3S and a molecular weight of 312.40 g/mol. Its IUPAC name is 4-amino-N-ethyl-3-(5-oxo-1,4-diazepan-1-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-amino-N-ethyl-3-(5-oxo-1,4-diazepan-1-yl)benzenesulfonamide
PubChem CID82902271
Molecular FormulaC13H20N4O3S
Molecular Weight312.40 g/mol
Exact Mass312.13
IUPAC Name4-amino-N-ethyl-3-(5-oxo-1,4-diazepan-1-yl)benzenesulfonamide
SMILESCCNS(=O)(=O)c1ccc(N)c(N2CCNC(=O)CC2)c1
InChIInChI=1S/C13H20N4O3S/c1-2-16-21(19,20)10-3-4-11(14)12(9-10)17-7-5-13(18)15-6-8-17/h3-4,9,16H,2,5-8,14H2,1H3,(H,15,18)
InChIKeyRYPKWENPFDFJKG-UHFFFAOYSA-N
XLogP-0.11
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 5-0.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-ethyl-3-(5-oxo-1,4-diazepan-1-yl)benzenesulfonamide?
The IUPAC name of 4-amino-N-ethyl-3-(5-oxo-1,4-diazepan-1-yl)benzenesulfonamide (CID 82902271) is 4-amino-N-ethyl-3-(5-oxo-1,4-diazepan-1-yl)benzenesulfonamide.
What is the SMILES notation for 4-amino-N-ethyl-3-(5-oxo-1,4-diazepan-1-yl)benzenesulfonamide?
The canonical SMILES for 4-amino-N-ethyl-3-(5-oxo-1,4-diazepan-1-yl)benzenesulfonamide is CCNS(=O)(=O)c1ccc(N)c(N2CCNC(=O)CC2)c1.
What is the InChIKey of 4-amino-N-ethyl-3-(5-oxo-1,4-diazepan-1-yl)benzenesulfonamide?
The InChIKey is RYPKWENPFDFJKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3S/c1-2-16-21(19,20)10-3-4-11(14)12(9-10)17-7-5-13(18)15-6-8-17/h3-4,9,16H,2,5-8,14H2,1H3,(H,15,18).
What are the key properties of 4-amino-N-ethyl-3-(5-oxo-1,4-diazepan-1-yl)benzenesulfonamide?
4-amino-N-ethyl-3-(5-oxo-1,4-diazepan-1-yl)benzenesulfonamide has a molecular weight of 312.40 g/mol, XLogP of -0.11, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-ethyl-3-(5-oxo-1,4-diazepan-1-yl)benzenesulfonamide is sourced from PubChem (CID 82902271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).