4-methylsulfanyl-1-(1H-pyrazol-5-ylsulfonyl)azepane

C10H17N3O2S2 — CID 114238088

IUPAC4-methylsulfanyl-1-(1H-pyrazol-5-ylsulfonyl)azepane
SMILESCSC1CCCN(S(=O)(=O)c2ccn[nH]2)CC1
InChIInChI=1S/C10H17N3O2S2/c1-16-9-3-2-7-13(8-5-9)17(14,15)10-4-6-11-12-10/h4,6,9H,2-3,5,7-8H2,1H3,(H,11,12)
InChIKeyYGLHPXIOPCYBDR-UHFFFAOYSA-N
MW275.40 g/mol
LogP1.32
Rot. Bonds3

About 4-methylsulfanyl-1-(1H-pyrazol-5-ylsulfonyl)azepane

4-methylsulfanyl-1-(1H-pyrazol-5-ylsulfonyl)azepane (PubChem CID 114238088) has the molecular formula C10H17N3O2S2 and a molecular weight of 275.40 g/mol. Its IUPAC name is 4-methylsulfanyl-1-(1H-pyrazol-5-ylsulfonyl)azepane.

Molecular Properties

Compound Name4-methylsulfanyl-1-(1H-pyrazol-5-ylsulfonyl)azepane
PubChem CID114238088
Molecular FormulaC10H17N3O2S2
Molecular Weight275.40 g/mol
Exact Mass275.08
IUPAC Name4-methylsulfanyl-1-(1H-pyrazol-5-ylsulfonyl)azepane
SMILESCSC1CCCN(S(=O)(=O)c2ccn[nH]2)CC1
InChIInChI=1S/C10H17N3O2S2/c1-16-9-3-2-7-13(8-5-9)17(14,15)10-4-6-11-12-10/h4,6,9H,2-3,5,7-8H2,1H3,(H,11,12)
InChIKeyYGLHPXIOPCYBDR-UHFFFAOYSA-N
XLogP1.32
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-piperidin-1-yl-1-(1H-pyrazol-5-ylsulfonyl)piperidine
CID 102692305
5-(3-ethylpyrrolidin-1-yl)sulfonyl-1H-pyrazole
CID 102693338
3-(bromomethyl)-1-(1H-pyrazol-5-ylsulfonyl)piperidine
CID 102693991
N-ethyl-N-[[1-(1H-pyrazol-5-ylsulfonyl)piperidin-4-yl]methyl]ethanamine
CID 102692300
N-methyl-1-[1-(1H-pyrazol-5-ylsulfonyl)piperidin-4-yl]ethanamine
CID 102690328
(3S)-1-(1H-pyrazol-5-ylsulfonyl)pyrrolidin-3-amine
CID 102693661
3-(2-chloroethyl)-1-(1H-pyrazol-5-ylsulfonyl)piperidine
CID 102693933
3,3-dimethyl-1-(1H-pyrazol-5-ylsulfonyl)piperidine
CID 102693060
ethyl (3S)-1-(1H-pyrazol-5-ylsulfonyl)piperidine-3-carboxylate
CID 102693712
5-(1H-pyrazol-5-ylsulfonyl)-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyridine-1,3-dione
CID 102690954
2-[4-(1H-pyrazol-5-ylsulfonyl)-1,4-diazepan-1-yl]acetamide
CID 102692272
4-methyl-1-(1H-pyrazol-5-ylsulfonyl)piperidine-4-carbonitrile
CID 107160788

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-1-(1H-pyrazol-5-ylsulfonyl)azepane?
The IUPAC name of 4-methylsulfanyl-1-(1H-pyrazol-5-ylsulfonyl)azepane (CID 114238088) is 4-methylsulfanyl-1-(1H-pyrazol-5-ylsulfonyl)azepane.
What is the SMILES notation for 4-methylsulfanyl-1-(1H-pyrazol-5-ylsulfonyl)azepane?
The canonical SMILES for 4-methylsulfanyl-1-(1H-pyrazol-5-ylsulfonyl)azepane is CSC1CCCN(S(=O)(=O)c2ccn[nH]2)CC1.
What is the InChIKey of 4-methylsulfanyl-1-(1H-pyrazol-5-ylsulfonyl)azepane?
The InChIKey is YGLHPXIOPCYBDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O2S2/c1-16-9-3-2-7-13(8-5-9)17(14,15)10-4-6-11-12-10/h4,6,9H,2-3,5,7-8H2,1H3,(H,11,12).
What are the key properties of 4-methylsulfanyl-1-(1H-pyrazol-5-ylsulfonyl)azepane?
4-methylsulfanyl-1-(1H-pyrazol-5-ylsulfonyl)azepane has a molecular weight of 275.40 g/mol, XLogP of 1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-1-(1H-pyrazol-5-ylsulfonyl)azepane is sourced from PubChem (CID 114238088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).