1-(3-tert-butyl-1-methylpyrazol-4-yl)sulfonylazepane

C14H25N3O2S — CID 42283445

IUPAC1-(3-tert-butyl-1-methylpyrazol-4-yl)sulfonylazepane
SMILESCn1cc(S(=O)(=O)N2CCCCCC2)c(C(C)(C)C)n1
InChIInChI=1S/C14H25N3O2S/c1-14(2,3)13-12(11-16(4)15-13)20(18,19)17-9-7-5-6-8-10-17/h11H,5-10H2,1-4H3
InChIKeyQWZMZOPNZGKKJD-UHFFFAOYSA-N
MW299.44 g/mol
LogP2.28
Rot. Bonds2

About 1-(3-tert-butyl-1-methylpyrazol-4-yl)sulfonylazepane

1-(3-tert-butyl-1-methylpyrazol-4-yl)sulfonylazepane (PubChem CID 42283445) has the molecular formula C14H25N3O2S and a molecular weight of 299.44 g/mol. Its IUPAC name is 1-(3-tert-butyl-1-methylpyrazol-4-yl)sulfonylazepane.

Molecular Properties

Compound Name1-(3-tert-butyl-1-methylpyrazol-4-yl)sulfonylazepane
PubChem CID42283445
Molecular FormulaC14H25N3O2S
Molecular Weight299.44 g/mol
Exact Mass299.17
IUPAC Name1-(3-tert-butyl-1-methylpyrazol-4-yl)sulfonylazepane
SMILESCn1cc(S(=O)(=O)N2CCCCCC2)c(C(C)(C)C)n1
InChIInChI=1S/C14H25N3O2S/c1-14(2,3)13-12(11-16(4)15-13)20(18,19)17-9-7-5-6-8-10-17/h11H,5-10H2,1-4H3
InChIKeyQWZMZOPNZGKKJD-UHFFFAOYSA-N
XLogP2.28
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-tert-butyl-1-propan-2-ylpyrazol-4-yl)sulfonylazepane
CID 42283730
1-(3-tert-butyl-1-phenylpyrazol-4-yl)sulfonylpiperidine
CID 42284578
1-(4-tert-butylphenyl)sulfonyl-4-(1,3-dimethylpyrazol-4-yl)sulfonylpiperazine
CID 17380671
4-(3-tert-butyl-1-propan-2-ylpyrazol-4-yl)sulfonylmorpholine
CID 42283753
1-methyl-4-[3-(trifluoromethyl)piperidin-1-yl]sulfonylpyrazol-3-amine
CID 61125152
2-methoxy-7-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonyl-7-azaspiro[3.5]nonane
CID 166304187
3-tert-butyl-1-methyl-N,N-dipropylpyrazole-4-sulfonamide
CID 42283422
3-tert-butyl-N-(2-hydroxyethyl)-1-methyl-N-propan-2-ylpyrazole-4-sulfonamide
CID 42283498
1-(1,3-dimethylpyrazol-4-yl)sulfonylpiperidine-4-carboxylic acid
CID 3164934
(3S)-1-(1,3-dimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxylic acid
CID 7026133
(3R)-1-(1,3-dimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxylic acid
CID 7017717
1-(1,3-dimethylpyrazol-4-yl)sulfonyl-4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazine
CID 17022514

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-1-methylpyrazol-4-yl)sulfonylazepane?
The IUPAC name of 1-(3-tert-butyl-1-methylpyrazol-4-yl)sulfonylazepane (CID 42283445) is 1-(3-tert-butyl-1-methylpyrazol-4-yl)sulfonylazepane.
What is the SMILES notation for 1-(3-tert-butyl-1-methylpyrazol-4-yl)sulfonylazepane?
The canonical SMILES for 1-(3-tert-butyl-1-methylpyrazol-4-yl)sulfonylazepane is Cn1cc(S(=O)(=O)N2CCCCCC2)c(C(C)(C)C)n1.
What is the InChIKey of 1-(3-tert-butyl-1-methylpyrazol-4-yl)sulfonylazepane?
The InChIKey is QWZMZOPNZGKKJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O2S/c1-14(2,3)13-12(11-16(4)15-13)20(18,19)17-9-7-5-6-8-10-17/h11H,5-10H2,1-4H3.
What are the key properties of 1-(3-tert-butyl-1-methylpyrazol-4-yl)sulfonylazepane?
1-(3-tert-butyl-1-methylpyrazol-4-yl)sulfonylazepane has a molecular weight of 299.44 g/mol, XLogP of 2.28, 2 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-methylpyrazol-4-yl)sulfonylazepane is sourced from PubChem (CID 42283445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).