1-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,4-diazepane

C11H20N4O2S — CID 43361719

IUPAC1-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,4-diazepane
SMILESCc1nn(C)c(C)c1S(=O)(=O)N1CCCNCC1
InChIInChI=1S/C11H20N4O2S/c1-9-11(10(2)14(3)13-9)18(16,17)15-7-4-5-12-6-8-15/h12H,4-8H2,1-3H3
InChIKeyYETDOEHJVWBFSX-UHFFFAOYSA-N
MW272.37 g/mol
LogP0.02
Rot. Bonds2

About 1-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,4-diazepane

1-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,4-diazepane (PubChem CID 43361719) has the molecular formula C11H20N4O2S and a molecular weight of 272.37 g/mol. Its IUPAC name is 1-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,4-diazepane.

Molecular Properties

Compound Name1-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,4-diazepane
PubChem CID43361719
Molecular FormulaC11H20N4O2S
Molecular Weight272.37 g/mol
Exact Mass272.13
IUPAC Name1-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,4-diazepane
SMILESCc1nn(C)c(C)c1S(=O)(=O)N1CCCNCC1
InChIInChI=1S/C11H20N4O2S/c1-9-11(10(2)14(3)13-9)18(16,17)15-7-4-5-12-6-8-15/h12H,4-8H2,1-3H3
InChIKeyYETDOEHJVWBFSX-UHFFFAOYSA-N
XLogP0.02
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-methylsulfonyl-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine
CID 90586561
5-fluoro-1,3-dimethyl-4-pyrrolidin-1-ylsulfonylpyrazole
CID 155881756
2-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 121184119
N-[1-(1,4-diazepan-1-yl)-1-oxopropan-2-yl]-1,3,5-trimethylpyrazole-4-sulfonamide;hydrochloride
CID 119415813
N-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-ylidene]hydroxylamine
CID 62061935
1-(cyclobutylmethyl)-4-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,4-diazepane
CID 126840769
4-(3,3-difluoroazetidin-1-yl)sulfonyl-1,3,5-trimethylpyrazole
CID 122269495
(3S)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxylic acid
CID 79001470
2-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]pyrimidine
CID 19682868
N-methyl-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylazetidin-3-amine
CID 91812382
(3S)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpyrrolidin-3-amine
CID 113282433
(3S)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpyrrolidin-3-ol
CID 66291193

Frequently Asked Questions

What is the IUPAC name of 1-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,4-diazepane?
The IUPAC name of 1-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,4-diazepane (CID 43361719) is 1-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,4-diazepane.
What is the SMILES notation for 1-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,4-diazepane?
The canonical SMILES for 1-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,4-diazepane is Cc1nn(C)c(C)c1S(=O)(=O)N1CCCNCC1.
What is the InChIKey of 1-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,4-diazepane?
The InChIKey is YETDOEHJVWBFSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O2S/c1-9-11(10(2)14(3)13-9)18(16,17)15-7-4-5-12-6-8-15/h12H,4-8H2,1-3H3.
What are the key properties of 1-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,4-diazepane?
1-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,4-diazepane has a molecular weight of 272.37 g/mol, XLogP of 0.02, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,4-diazepane is sourced from PubChem (CID 43361719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).