[1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]azepan-2-yl]methanamine

C11H20N4O2S — CID 116640169

IUPAC[1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]azepan-2-yl]methanamine
SMILESCc1[nH]ncc1S(=O)(=O)N1CCCCCC1CN
InChIInChI=1S/C11H20N4O2S/c1-9-11(8-13-14-9)18(16,17)15-6-4-2-3-5-10(15)7-12/h8,10H,2-7,12H2,1H3,(H,13,14)
InChIKeyIWNHQSMPWDEUEM-UHFFFAOYSA-N
MW272.37 g/mol
LogP0.61
Rot. Bonds3

About [1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]azepan-2-yl]methanamine

[1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]azepan-2-yl]methanamine (PubChem CID 116640169) has the molecular formula C11H20N4O2S and a molecular weight of 272.37 g/mol. Its IUPAC name is [1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]azepan-2-yl]methanamine.

Molecular Properties

Compound Name[1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]azepan-2-yl]methanamine
PubChem CID116640169
Molecular FormulaC11H20N4O2S
Molecular Weight272.37 g/mol
Exact Mass272.13
IUPAC Name[1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]azepan-2-yl]methanamine
SMILESCc1[nH]ncc1S(=O)(=O)N1CCCCCC1CN
InChIInChI=1S/C11H20N4O2S/c1-9-11(8-13-14-9)18(16,17)15-6-4-2-3-5-10(15)7-12/h8,10H,2-7,12H2,1H3,(H,13,14)
InChIKeyIWNHQSMPWDEUEM-UHFFFAOYSA-N
XLogP0.61
TPSA92.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]azepan-2-yl]propan-2-ol
CID 79559692
1-[1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]azepan-2-yl]propan-2-one
CID 79553067
N-[[1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]piperidin-2-yl]methyl]methanesulfonamide
CID 60958528
[4-methyl-1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]piperazin-2-yl]methanamine
CID 80506146
5-methyl-4-(2-propan-2-ylpyrrolidin-1-yl)sulfonyl-1H-pyrazole
CID 63932853
[1-(1H-pyrazol-4-ylsulfonyl)azepan-2-yl]methanamine
CID 116640142
2,3-dimethyl-1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]piperidine
CID 55039995
1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]azocane
CID 54929965
[(2R)-1-(3-methylpyrazin-2-yl)sulfonylpiperidin-2-yl]methanamine
CID 97162685
4-methyl-1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 60958991
4-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 54877045
[1-[(5-methyl-2-pyridinyl)sulfonyl]piperidin-2-yl]methanamine
CID 71638663

Frequently Asked Questions

What is the IUPAC name of [1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]azepan-2-yl]methanamine?
The IUPAC name of [1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]azepan-2-yl]methanamine (CID 116640169) is [1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]azepan-2-yl]methanamine.
What is the SMILES notation for [1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]azepan-2-yl]methanamine?
The canonical SMILES for [1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]azepan-2-yl]methanamine is Cc1[nH]ncc1S(=O)(=O)N1CCCCCC1CN.
What is the InChIKey of [1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]azepan-2-yl]methanamine?
The InChIKey is IWNHQSMPWDEUEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O2S/c1-9-11(8-13-14-9)18(16,17)15-6-4-2-3-5-10(15)7-12/h8,10H,2-7,12H2,1H3,(H,13,14).
What are the key properties of [1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]azepan-2-yl]methanamine?
[1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]azepan-2-yl]methanamine has a molecular weight of 272.37 g/mol, XLogP of 0.61, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]azepan-2-yl]methanamine is sourced from PubChem (CID 116640169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).