2-(1-methylpyrrol-2-yl)-1-(1H-pyrazol-4-ylsulfonyl)azepane

C14H20N4O2S — CID 60960273

IUPAC2-(1-methylpyrrol-2-yl)-1-(1H-pyrazol-4-ylsulfonyl)azepane
SMILESCn1cccc1C1CCCCCN1S(=O)(=O)c1cn[nH]c1
InChIInChI=1S/C14H20N4O2S/c1-17-8-5-7-13(17)14-6-3-2-4-9-18(14)21(19,20)12-10-15-16-11-12/h5,7-8,10-11,14H,2-4,6,9H2,1H3,(H,15,16)
InChIKeyWVLBRUOELQYOJS-UHFFFAOYSA-N
MW308.41 g/mol
LogP2.05
Rot. Bonds3

About 2-(1-methylpyrrol-2-yl)-1-(1H-pyrazol-4-ylsulfonyl)azepane

2-(1-methylpyrrol-2-yl)-1-(1H-pyrazol-4-ylsulfonyl)azepane (PubChem CID 60960273) 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-4-ylsulfonyl)azepane.

Molecular Properties

Compound Name2-(1-methylpyrrol-2-yl)-1-(1H-pyrazol-4-ylsulfonyl)azepane
PubChem CID60960273
Molecular FormulaC14H20N4O2S
Molecular Weight308.41 g/mol
Exact Mass308.13
IUPAC Name2-(1-methylpyrrol-2-yl)-1-(1H-pyrazol-4-ylsulfonyl)azepane
SMILESCn1cccc1C1CCCCCN1S(=O)(=O)c1cn[nH]c1
InChIInChI=1S/C14H20N4O2S/c1-17-8-5-7-13(17)14-6-3-2-4-9-18(14)21(19,20)12-10-15-16-11-12/h5,7-8,10-11,14H,2-4,6,9H2,1H3,(H,15,16)
InChIKeyWVLBRUOELQYOJS-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

Analyze 2-(1-methylpyrrol-2-yl)-1-(1H-pyrazol-4-ylsulfonyl)azepane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpyrrol-2-yl)-1-(1H-pyrazol-4-ylsulfonyl)azepane?
The IUPAC name of 2-(1-methylpyrrol-2-yl)-1-(1H-pyrazol-4-ylsulfonyl)azepane (CID 60960273) is 2-(1-methylpyrrol-2-yl)-1-(1H-pyrazol-4-ylsulfonyl)azepane.
What is the SMILES notation for 2-(1-methylpyrrol-2-yl)-1-(1H-pyrazol-4-ylsulfonyl)azepane?
The canonical SMILES for 2-(1-methylpyrrol-2-yl)-1-(1H-pyrazol-4-ylsulfonyl)azepane is Cn1cccc1C1CCCCCN1S(=O)(=O)c1cn[nH]c1.
What is the InChIKey of 2-(1-methylpyrrol-2-yl)-1-(1H-pyrazol-4-ylsulfonyl)azepane?
The InChIKey is WVLBRUOELQYOJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O2S/c1-17-8-5-7-13(17)14-6-3-2-4-9-18(14)21(19,20)12-10-15-16-11-12/h5,7-8,10-11,14H,2-4,6,9H2,1H3,(H,15,16).
What are the key properties of 2-(1-methylpyrrol-2-yl)-1-(1H-pyrazol-4-ylsulfonyl)azepane?
2-(1-methylpyrrol-2-yl)-1-(1H-pyrazol-4-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-4-ylsulfonyl)azepane is sourced from PubChem (CID 60960273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).