1-(3-tert-butyl-1-propan-2-ylpyrazol-4-yl)sulfonylazepane

C16H29N3O2S — CID 42283730

IUPAC1-(3-tert-butyl-1-propan-2-ylpyrazol-4-yl)sulfonylazepane
SMILESCC(C)n1cc(S(=O)(=O)N2CCCCCC2)c(C(C)(C)C)n1
InChIInChI=1S/C16H29N3O2S/c1-13(2)19-12-14(15(17-19)16(3,4)5)22(20,21)18-10-8-6-7-9-11-18/h12-13H,6-11H2,1-5H3
InChIKeyFKTAAQHYUDDXCI-UHFFFAOYSA-N
MW327.49 g/mol
LogP3.33
Rot. Bonds3

About 1-(3-tert-butyl-1-propan-2-ylpyrazol-4-yl)sulfonylazepane

1-(3-tert-butyl-1-propan-2-ylpyrazol-4-yl)sulfonylazepane (PubChem CID 42283730) has the molecular formula C16H29N3O2S and a molecular weight of 327.49 g/mol. Its IUPAC name is 1-(3-tert-butyl-1-propan-2-ylpyrazol-4-yl)sulfonylazepane.

Molecular Properties

Compound Name1-(3-tert-butyl-1-propan-2-ylpyrazol-4-yl)sulfonylazepane
PubChem CID42283730
Molecular FormulaC16H29N3O2S
Molecular Weight327.49 g/mol
Exact Mass327.20
IUPAC Name1-(3-tert-butyl-1-propan-2-ylpyrazol-4-yl)sulfonylazepane
SMILESCC(C)n1cc(S(=O)(=O)N2CCCCCC2)c(C(C)(C)C)n1
InChIInChI=1S/C16H29N3O2S/c1-13(2)19-12-14(15(17-19)16(3,4)5)22(20,21)18-10-8-6-7-9-11-18/h12-13H,6-11H2,1-5H3
InChIKeyFKTAAQHYUDDXCI-UHFFFAOYSA-N
XLogP3.33
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.49
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-tert-butyl-1-propan-2-ylpyrazol-4-yl)sulfonylmorpholine
CID 42283753
1-(3-tert-butyl-1-methylpyrazol-4-yl)sulfonylazepane
CID 42283445
1-(3-tert-butyl-1-propan-2-ylpyrazol-4-yl)sulfonyl-4-(4-fluorophenyl)piperazine
CID 42283768
1-(3-tert-butyl-1-phenylpyrazol-4-yl)sulfonylpiperidine
CID 42284578
3-tert-butyl-N-[2-(dimethylamino)ethyl]-1-propan-2-ylpyrazole-4-sulfonamide
CID 42283810
3-tert-butyl-N-(2-methoxyphenyl)-1-propan-2-ylpyrazole-4-sulfonamide
CID 42283900
3-tert-butyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-propan-2-ylpyrazole-4-sulfonamide
CID 42283933
3-tert-butyl-N-[2-(2-hydroxyethoxy)ethyl]-1-propan-2-ylpyrazole-4-sulfonamide
CID 42283804
1-(2,5-dimethylthiophen-3-yl)sulfonylpiperidine
CID 718928
1-(2-propan-2-ylphenyl)sulfonylpyrrolidine
CID 20754489
1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]azocane
CID 54929965
2-(3-tert-butyl-1-cyclopentylpyrazol-4-yl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 42284057

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-1-propan-2-ylpyrazol-4-yl)sulfonylazepane?
The IUPAC name of 1-(3-tert-butyl-1-propan-2-ylpyrazol-4-yl)sulfonylazepane (CID 42283730) is 1-(3-tert-butyl-1-propan-2-ylpyrazol-4-yl)sulfonylazepane.
What is the SMILES notation for 1-(3-tert-butyl-1-propan-2-ylpyrazol-4-yl)sulfonylazepane?
The canonical SMILES for 1-(3-tert-butyl-1-propan-2-ylpyrazol-4-yl)sulfonylazepane is CC(C)n1cc(S(=O)(=O)N2CCCCCC2)c(C(C)(C)C)n1.
What is the InChIKey of 1-(3-tert-butyl-1-propan-2-ylpyrazol-4-yl)sulfonylazepane?
The InChIKey is FKTAAQHYUDDXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O2S/c1-13(2)19-12-14(15(17-19)16(3,4)5)22(20,21)18-10-8-6-7-9-11-18/h12-13H,6-11H2,1-5H3.
What are the key properties of 1-(3-tert-butyl-1-propan-2-ylpyrazol-4-yl)sulfonylazepane?
1-(3-tert-butyl-1-propan-2-ylpyrazol-4-yl)sulfonylazepane has a molecular weight of 327.49 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-1-propan-2-ylpyrazol-4-yl)sulfonylazepane is sourced from PubChem (CID 42283730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).