1-[4-[[2-(aminomethyl)-3-pyridinyl]sulfonyl]-1,4-diazepan-1-yl]ethanone

C13H20N4O3S — CID 106594245

IUPAC1-[4-[[2-(aminomethyl)-3-pyridinyl]sulfonyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(S(=O)(=O)c2cccnc2CN)CC1
InChIInChI=1S/C13H20N4O3S/c1-11(18)16-6-3-7-17(9-8-16)21(19,20)13-4-2-5-15-12(13)10-14/h2,4-5H,3,6-10,14H2,1H3
InChIKeyKPKBNDYFFWONAH-UHFFFAOYSA-N
MW312.39 g/mol
LogP-0.22
Rot. Bonds3

About 1-[4-[[2-(aminomethyl)-3-pyridinyl]sulfonyl]-1,4-diazepan-1-yl]ethanone

1-[4-[[2-(aminomethyl)-3-pyridinyl]sulfonyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 106594245) has the molecular formula C13H20N4O3S and a molecular weight of 312.39 g/mol. Its IUPAC name is 1-[4-[[2-(aminomethyl)-3-pyridinyl]sulfonyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[2-(aminomethyl)-3-pyridinyl]sulfonyl]-1,4-diazepan-1-yl]ethanone
PubChem CID106594245
Molecular FormulaC13H20N4O3S
Molecular Weight312.39 g/mol
Exact Mass312.13
IUPAC Name1-[4-[[2-(aminomethyl)-3-pyridinyl]sulfonyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(S(=O)(=O)c2cccnc2CN)CC1
InChIInChI=1S/C13H20N4O3S/c1-11(18)16-6-3-7-17(9-8-16)21(19,20)13-4-2-5-15-12(13)10-14/h2,4-5H,3,6-10,14H2,1H3
InChIKeyKPKBNDYFFWONAH-UHFFFAOYSA-N
XLogP-0.22
TPSA96.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 5-0.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3-pyrrolidin-1-ylsulfonyl-2-pyridinyl)methanamine
CID 106593652
1-[4-[(3-fluoro-2-pyridinyl)sulfonyl]-1,4-diazepan-1-yl]ethanone
CID 103299923
3-(4-acetylpiperazin-1-yl)sulfonylpyridine-2-carbonitrile
CID 106545073
1-[[2-(aminomethyl)-3-pyridinyl]sulfonyl]-3-methylpiperidin-4-ol
CID 106594973
1-[[2-(aminomethyl)-3-pyridinyl]sulfonyl]-1,4-diazepan-5-one
CID 106594478
4-[[2-(aminomethyl)-3-pyridinyl]sulfonyl]piperazin-2-one
CID 106593628
2-[1-[[2-(aminomethyl)-3-pyridinyl]sulfonyl]pyrrolidin-3-yl]ethanol
CID 106594989
5-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]-4-methyl-2H-isoquinolin-1-one
CID 22121972
1-[4-(2-methoxyphenyl)sulfonylpiperazin-1-yl]ethanone
CID 47104113
4-[[2-(aminomethyl)-3-pyridinyl]sulfonyl]morpholine-3-carboxamide
CID 106594820
1-[4-[4-(bromomethyl)phenyl]sulfonyl-1,4-diazepan-1-yl]ethanone
CID 65482014
4-[[2-(aminomethyl)-3-pyridinyl]sulfonyl]-3,3-dimethylpiperazine-2,6-dione
CID 106594670

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-(aminomethyl)-3-pyridinyl]sulfonyl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-[[2-(aminomethyl)-3-pyridinyl]sulfonyl]-1,4-diazepan-1-yl]ethanone (CID 106594245) is 1-[4-[[2-(aminomethyl)-3-pyridinyl]sulfonyl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[2-(aminomethyl)-3-pyridinyl]sulfonyl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-[[2-(aminomethyl)-3-pyridinyl]sulfonyl]-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCCN(S(=O)(=O)c2cccnc2CN)CC1.
What is the InChIKey of 1-[4-[[2-(aminomethyl)-3-pyridinyl]sulfonyl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is KPKBNDYFFWONAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3S/c1-11(18)16-6-3-7-17(9-8-16)21(19,20)13-4-2-5-15-12(13)10-14/h2,4-5H,3,6-10,14H2,1H3.
What are the key properties of 1-[4-[[2-(aminomethyl)-3-pyridinyl]sulfonyl]-1,4-diazepan-1-yl]ethanone?
1-[4-[[2-(aminomethyl)-3-pyridinyl]sulfonyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 312.39 g/mol, XLogP of -0.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-(aminomethyl)-3-pyridinyl]sulfonyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 106594245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).