3-(azepane-1-carbonyl)-5-methyl-1H-pyrazole-4-sulfonyl chloride

C11H16ClN3O3S — CID 65367872

IUPAC3-(azepane-1-carbonyl)-5-methyl-1H-pyrazole-4-sulfonyl chloride
SMILESCc1[nH]nc(C(=O)N2CCCCCC2)c1S(=O)(=O)Cl
InChIInChI=1S/C11H16ClN3O3S/c1-8-10(19(12,17)18)9(14-13-8)11(16)15-6-4-2-3-5-7-15/h2-7H2,1H3,(H,13,14)
InChIKeyBTYOXXTUISYAQH-UHFFFAOYSA-N
MW305.79 g/mol
LogP1.66
Rot. Bonds2

About 3-(azepane-1-carbonyl)-5-methyl-1H-pyrazole-4-sulfonyl chloride

3-(azepane-1-carbonyl)-5-methyl-1H-pyrazole-4-sulfonyl chloride (PubChem CID 65367872) has the molecular formula C11H16ClN3O3S and a molecular weight of 305.79 g/mol. Its IUPAC name is 3-(azepane-1-carbonyl)-5-methyl-1H-pyrazole-4-sulfonyl chloride.

Molecular Properties

Compound Name3-(azepane-1-carbonyl)-5-methyl-1H-pyrazole-4-sulfonyl chloride
PubChem CID65367872
Molecular FormulaC11H16ClN3O3S
Molecular Weight305.79 g/mol
Exact Mass305.06
IUPAC Name3-(azepane-1-carbonyl)-5-methyl-1H-pyrazole-4-sulfonyl chloride
SMILESCc1[nH]nc(C(=O)N2CCCCCC2)c1S(=O)(=O)Cl
InChIInChI=1S/C11H16ClN3O3S/c1-8-10(19(12,17)18)9(14-13-8)11(16)15-6-4-2-3-5-7-15/h2-7H2,1H3,(H,13,14)
InChIKeyBTYOXXTUISYAQH-UHFFFAOYSA-N
XLogP1.66
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.79
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(azepane-1-carbonyl)-5-methyl-1H-pyrazole-4-sulfonyl chloride?
The IUPAC name of 3-(azepane-1-carbonyl)-5-methyl-1H-pyrazole-4-sulfonyl chloride (CID 65367872) is 3-(azepane-1-carbonyl)-5-methyl-1H-pyrazole-4-sulfonyl chloride.
What is the SMILES notation for 3-(azepane-1-carbonyl)-5-methyl-1H-pyrazole-4-sulfonyl chloride?
The canonical SMILES for 3-(azepane-1-carbonyl)-5-methyl-1H-pyrazole-4-sulfonyl chloride is Cc1[nH]nc(C(=O)N2CCCCCC2)c1S(=O)(=O)Cl.
What is the InChIKey of 3-(azepane-1-carbonyl)-5-methyl-1H-pyrazole-4-sulfonyl chloride?
The InChIKey is BTYOXXTUISYAQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN3O3S/c1-8-10(19(12,17)18)9(14-13-8)11(16)15-6-4-2-3-5-7-15/h2-7H2,1H3,(H,13,14).
What are the key properties of 3-(azepane-1-carbonyl)-5-methyl-1H-pyrazole-4-sulfonyl chloride?
3-(azepane-1-carbonyl)-5-methyl-1H-pyrazole-4-sulfonyl chloride has a molecular weight of 305.79 g/mol, XLogP of 1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepane-1-carbonyl)-5-methyl-1H-pyrazole-4-sulfonyl chloride is sourced from PubChem (CID 65367872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).