2-(1-methylpyrrol-2-yl)-1-(1H-pyrazol-5-ylsulfonyl)azepane

C14H20N4O2S — CID 102692050

IUPAC2-(1-methylpyrrol-2-yl)-1-(1H-pyrazol-5-ylsulfonyl)azepane
SMILESCn1cccc1C1CCCCCN1S(=O)(=O)c1ccn[nH]1
InChIInChI=1S/C14H20N4O2S/c1-17-10-5-7-12(17)13-6-3-2-4-11-18(13)21(19,20)14-8-9-15-16-14/h5,7-10,13H,2-4,6,11H2,1H3,(H,15,16)
InChIKeyIKAWWRZCSPYHRM-UHFFFAOYSA-N
MW308.41 g/mol
LogP2.05
Rot. Bonds3

About 2-(1-methylpyrrol-2-yl)-1-(1H-pyrazol-5-ylsulfonyl)azepane

2-(1-methylpyrrol-2-yl)-1-(1H-pyrazol-5-ylsulfonyl)azepane (PubChem CID 102692050) has the molecular formula C14H20N4O2S and a molecular weight of 308.41 g/mol. Its IUPAC name is 2-(1-methylpyrrol-2-yl)-1-(1H-pyrazol-5-ylsulfonyl)azepane.

Molecular Properties

Compound Name2-(1-methylpyrrol-2-yl)-1-(1H-pyrazol-5-ylsulfonyl)azepane
PubChem CID102692050
Molecular FormulaC14H20N4O2S
Molecular Weight308.41 g/mol
Exact Mass308.13
IUPAC Name2-(1-methylpyrrol-2-yl)-1-(1H-pyrazol-5-ylsulfonyl)azepane
SMILESCn1cccc1C1CCCCCN1S(=O)(=O)c1ccn[nH]1
InChIInChI=1S/C14H20N4O2S/c1-17-10-5-7-12(17)13-6-3-2-4-11-18(13)21(19,20)14-8-9-15-16-14/h5,7-10,13H,2-4,6,11H2,1H3,(H,15,16)
InChIKeyIKAWWRZCSPYHRM-UHFFFAOYSA-N
XLogP2.05
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpyrrol-2-yl)-1-(1H-pyrazol-5-ylsulfonyl)azepane?
The IUPAC name of 2-(1-methylpyrrol-2-yl)-1-(1H-pyrazol-5-ylsulfonyl)azepane (CID 102692050) is 2-(1-methylpyrrol-2-yl)-1-(1H-pyrazol-5-ylsulfonyl)azepane.
What is the SMILES notation for 2-(1-methylpyrrol-2-yl)-1-(1H-pyrazol-5-ylsulfonyl)azepane?
The canonical SMILES for 2-(1-methylpyrrol-2-yl)-1-(1H-pyrazol-5-ylsulfonyl)azepane is Cn1cccc1C1CCCCCN1S(=O)(=O)c1ccn[nH]1.
What is the InChIKey of 2-(1-methylpyrrol-2-yl)-1-(1H-pyrazol-5-ylsulfonyl)azepane?
The InChIKey is IKAWWRZCSPYHRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O2S/c1-17-10-5-7-12(17)13-6-3-2-4-11-18(13)21(19,20)14-8-9-15-16-14/h5,7-10,13H,2-4,6,11H2,1H3,(H,15,16).
What are the key properties of 2-(1-methylpyrrol-2-yl)-1-(1H-pyrazol-5-ylsulfonyl)azepane?
2-(1-methylpyrrol-2-yl)-1-(1H-pyrazol-5-ylsulfonyl)azepane has a molecular weight of 308.41 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpyrrol-2-yl)-1-(1H-pyrazol-5-ylsulfonyl)azepane is sourced from PubChem (CID 102692050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).