1-[[2-(aminomethyl)-3-pyridinyl]sulfonyl]-1,4-diazepan-5-one

C11H16N4O3S — CID 106594478

IUPAC1-[[2-(aminomethyl)-3-pyridinyl]sulfonyl]-1,4-diazepan-5-one
SMILESNCc1ncccc1S(=O)(=O)N1CCNC(=O)CC1
InChIInChI=1S/C11H16N4O3S/c12-8-9-10(2-1-4-13-9)19(17,18)15-6-3-11(16)14-5-7-15/h1-2,4H,3,5-8,12H2,(H,14,16)
InChIKeyKCIPKFJDMAXLRU-UHFFFAOYSA-N
MW284.34 g/mol
LogP-0.95
Rot. Bonds3

About 1-[[2-(aminomethyl)-3-pyridinyl]sulfonyl]-1,4-diazepan-5-one

1-[[2-(aminomethyl)-3-pyridinyl]sulfonyl]-1,4-diazepan-5-one (PubChem CID 106594478) has the molecular formula C11H16N4O3S and a molecular weight of 284.34 g/mol. Its IUPAC name is 1-[[2-(aminomethyl)-3-pyridinyl]sulfonyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[[2-(aminomethyl)-3-pyridinyl]sulfonyl]-1,4-diazepan-5-one
PubChem CID106594478
Molecular FormulaC11H16N4O3S
Molecular Weight284.34 g/mol
Exact Mass284.09
IUPAC Name1-[[2-(aminomethyl)-3-pyridinyl]sulfonyl]-1,4-diazepan-5-one
SMILESNCc1ncccc1S(=O)(=O)N1CCNC(=O)CC1
InChIInChI=1S/C11H16N4O3S/c12-8-9-10(2-1-4-13-9)19(17,18)15-6-3-11(16)14-5-7-15/h1-2,4H,3,5-8,12H2,(H,14,16)
InChIKeyKCIPKFJDMAXLRU-UHFFFAOYSA-N
XLogP-0.95
TPSA105.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 5-0.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[[2-(aminomethyl)-3-pyridinyl]sulfonyl]-1,4-diazepan-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[2-(aminomethyl)-3-pyridinyl]sulfonyl]piperazin-2-one
CID 106593628
(3-pyrrolidin-1-ylsulfonyl-2-pyridinyl)methanamine
CID 106593652
1-[(2-chloro-3-pyridinyl)sulfonyl]-1,4-diazepan-5-one
CID 63004443
1-[4-[[2-(aminomethyl)-3-pyridinyl]sulfonyl]-1,4-diazepan-1-yl]ethanone
CID 106594245
1-[[2-(aminomethyl)-3-pyridinyl]sulfonyl]-3-methylpiperidin-4-ol
CID 106594973
2-[1-[[2-(aminomethyl)-3-pyridinyl]sulfonyl]pyrrolidin-3-yl]ethanol
CID 106594989
4-[[2-(aminomethyl)-3-pyridinyl]sulfonyl]-3,3-dimethylpiperazine-2,6-dione
CID 106594670
1-(2,6-difluorophenyl)sulfonyl-1,4-diazepan-5-one
CID 60703321
5-[(5-oxo-1,4-diazepan-1-yl)sulfonyl]pyridine-2-carbothioamide
CID 114614439
1-(2-amino-4-methylphenyl)sulfonyl-1,4-diazepan-5-one
CID 63004972
4-[[2-(methylamino)-3-pyridinyl]sulfonyl]piperazin-2-one
CID 62144746
1-(2-methylpyrazol-3-yl)sulfonyl-1,4-diazepan-5-one
CID 113443979

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(aminomethyl)-3-pyridinyl]sulfonyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[[2-(aminomethyl)-3-pyridinyl]sulfonyl]-1,4-diazepan-5-one (CID 106594478) is 1-[[2-(aminomethyl)-3-pyridinyl]sulfonyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[[2-(aminomethyl)-3-pyridinyl]sulfonyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[[2-(aminomethyl)-3-pyridinyl]sulfonyl]-1,4-diazepan-5-one is NCc1ncccc1S(=O)(=O)N1CCNC(=O)CC1.
What is the InChIKey of 1-[[2-(aminomethyl)-3-pyridinyl]sulfonyl]-1,4-diazepan-5-one?
The InChIKey is KCIPKFJDMAXLRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O3S/c12-8-9-10(2-1-4-13-9)19(17,18)15-6-3-11(16)14-5-7-15/h1-2,4H,3,5-8,12H2,(H,14,16).
What are the key properties of 1-[[2-(aminomethyl)-3-pyridinyl]sulfonyl]-1,4-diazepan-5-one?
1-[[2-(aminomethyl)-3-pyridinyl]sulfonyl]-1,4-diazepan-5-one has a molecular weight of 284.34 g/mol, XLogP of -0.95, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(aminomethyl)-3-pyridinyl]sulfonyl]-1,4-diazepan-5-one is sourced from PubChem (CID 106594478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).