1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]azepane

C11H19N3O2S — CID 3240803

IUPAC1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]azepane
SMILESCc1n[nH]c(C)c1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C11H19N3O2S/c1-9-11(10(2)13-12-9)17(15,16)14-7-5-3-4-6-8-14/h3-8H2,1-2H3,(H,12,13)
InChIKeySTHGCKNDYONHDG-UHFFFAOYSA-N
MW257.36 g/mol
LogP1.59
Rot. Bonds2

About 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]azepane

1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]azepane (PubChem CID 3240803) has the molecular formula C11H19N3O2S and a molecular weight of 257.36 g/mol. Its IUPAC name is 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]azepane.

Molecular Properties

Compound Name1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]azepane
PubChem CID3240803
Molecular FormulaC11H19N3O2S
Molecular Weight257.36 g/mol
Exact Mass257.12
IUPAC Name1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]azepane
SMILESCc1n[nH]c(C)c1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C11H19N3O2S/c1-9-11(10(2)13-12-9)17(15,16)14-7-5-3-4-6-8-14/h3-8H2,1-2H3,(H,12,13)
InChIKeySTHGCKNDYONHDG-UHFFFAOYSA-N
XLogP1.59
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]azepane?
The IUPAC name of 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]azepane (CID 3240803) is 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]azepane.
What is the SMILES notation for 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]azepane?
The canonical SMILES for 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]azepane is Cc1n[nH]c(C)c1S(=O)(=O)N1CCCCCC1.
What is the InChIKey of 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]azepane?
The InChIKey is STHGCKNDYONHDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2S/c1-9-11(10(2)13-12-9)17(15,16)14-7-5-3-4-6-8-14/h3-8H2,1-2H3,(H,12,13).
What are the key properties of 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]azepane?
1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]azepane has a molecular weight of 257.36 g/mol, XLogP of 1.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]azepane is sourced from PubChem (CID 3240803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).