[1-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonyl)-4-methylpiperidin-3-yl]methanamine

C13H18N4O2S2 — CID 114960814

IUPAC[1-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonyl)-4-methylpiperidin-3-yl]methanamine
SMILESCC1CCN(S(=O)(=O)c2cccc3c2N=S=N3)CC1CN
InChIInChI=1S/C13H18N4O2S2/c1-9-5-6-17(8-10(9)7-14)21(18,19)12-4-2-3-11-13(12)16-20-15-11/h2-4,9-10H,5-8,14H2,1H3
InChIKeyHDBKXUXGWNTVQQ-UHFFFAOYSA-N
MW326.45 g/mol
LogP2.02
Rot. Bonds3

About [1-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonyl)-4-methylpiperidin-3-yl]methanamine

[1-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonyl)-4-methylpiperidin-3-yl]methanamine (PubChem CID 114960814) has the molecular formula C13H18N4O2S2 and a molecular weight of 326.45 g/mol. Its IUPAC name is [1-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonyl)-4-methylpiperidin-3-yl]methanamine.

Molecular Properties

Compound Name[1-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonyl)-4-methylpiperidin-3-yl]methanamine
PubChem CID114960814
Molecular FormulaC13H18N4O2S2
Molecular Weight326.45 g/mol
Exact Mass326.09
IUPAC Name[1-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonyl)-4-methylpiperidin-3-yl]methanamine
SMILESCC1CCN(S(=O)(=O)c2cccc3c2N=S=N3)CC1CN
InChIInChI=1S/C13H18N4O2S2/c1-9-5-6-17(8-10(9)7-14)21(18,19)12-4-2-3-11-13(12)16-20-15-11/h2-4,9-10H,5-8,14H2,1H3
InChIKeyHDBKXUXGWNTVQQ-UHFFFAOYSA-N
XLogP2.02
TPSA88.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.45
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [1-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonyl)-4-methylpiperidin-3-yl]methanamine with MolForge

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Related Compounds

[1-(2-fluorophenyl)sulfonyl-4-methylpiperidin-3-yl]methanamine
CID 114960772
[1-(2-methoxyphenyl)sulfonyl-4-methylpiperidin-3-yl]methanamine
CID 114960870
(4-methyl-1-thiophen-2-ylsulfonylpiperidin-3-yl)methanamine
CID 114960944
[4-methyl-1-(2-methylpyrazol-3-yl)sulfonylpiperidin-3-yl]methanamine
CID 114960765
1-[4-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonyl)piperazin-1-yl]-2-methylpropan-2-amine;hydrochloride
CID 120847455
[4-methyl-1-(2,3,4-trifluorophenyl)sulfonylpiperidin-3-yl]methanamine
CID 114960919
[1-(4-fluorophenyl)sulfonyl-4-methylpiperidin-3-yl]methanamine
CID 114960912
4-[3-(aminomethyl)-4-methylpiperidin-1-yl]sulfonylbenzonitrile
CID 114960916
[1-(2,5-dichlorophenyl)sulfonyl-4-methylpiperidin-3-yl]methanamine
CID 114960842
[1-(1,2-dimethylimidazol-4-yl)sulfonyl-4-methylpiperidin-3-yl]methanamine
CID 114960889
2-[3-(aminomethyl)-4-methylpiperidin-1-yl]sulfonyl-4-chlorobenzonitrile
CID 114960756
2-[4-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonyl)piperazin-1-yl]propanoic acid
CID 119134377

Frequently Asked Questions

What is the IUPAC name of [1-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonyl)-4-methylpiperidin-3-yl]methanamine?
The IUPAC name of [1-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonyl)-4-methylpiperidin-3-yl]methanamine (CID 114960814) is [1-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonyl)-4-methylpiperidin-3-yl]methanamine.
What is the SMILES notation for [1-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonyl)-4-methylpiperidin-3-yl]methanamine?
The canonical SMILES for [1-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonyl)-4-methylpiperidin-3-yl]methanamine is CC1CCN(S(=O)(=O)c2cccc3c2N=S=N3)CC1CN.
What is the InChIKey of [1-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonyl)-4-methylpiperidin-3-yl]methanamine?
The InChIKey is HDBKXUXGWNTVQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2S2/c1-9-5-6-17(8-10(9)7-14)21(18,19)12-4-2-3-11-13(12)16-20-15-11/h2-4,9-10H,5-8,14H2,1H3.
What are the key properties of [1-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonyl)-4-methylpiperidin-3-yl]methanamine?
[1-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonyl)-4-methylpiperidin-3-yl]methanamine has a molecular weight of 326.45 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonyl)-4-methylpiperidin-3-yl]methanamine is sourced from PubChem (CID 114960814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).