1-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]azepane

C27H28ClN3O2S2 — CID 68656182

IUPAC1-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]azepane
SMILESCS(=O)(=O)c1cccc(-c2ccc(-c3cc(CN4CCCCCC4)nn3-c3ccccc3Cl)s2)c1
InChIInChI=1S/C27H28ClN3O2S2/c1-35(32,33)22-10-8-9-20(17-22)26-13-14-27(34-26)25-18-21(19-30-15-6-2-3-7-16-30)29-31(25)24-12-5-4-11-23(24)28/h4-5,8-14,17-18H,2-3,6-7,15-16,19H2,1H3
InChIKeyYBCNSIHAXNVCRU-UHFFFAOYSA-N
MW526.13 g/mol
LogP6.70
Rot. Bonds6

About 1-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]azepane

1-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]azepane (PubChem CID 68656182) has the molecular formula C27H28ClN3O2S2 and a molecular weight of 526.13 g/mol. Its IUPAC name is 1-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]azepane.

Molecular Properties

Compound Name1-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]azepane
PubChem CID68656182
Molecular FormulaC27H28ClN3O2S2
Molecular Weight526.13 g/mol
Exact Mass525.13
IUPAC Name1-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]azepane
SMILESCS(=O)(=O)c1cccc(-c2ccc(-c3cc(CN4CCCCCC4)nn3-c3ccccc3Cl)s2)c1
InChIInChI=1S/C27H28ClN3O2S2/c1-35(32,33)22-10-8-9-20(17-22)26-13-14-27(34-26)25-18-21(19-30-15-6-2-3-7-16-30)29-31(25)24-12-5-4-11-23(24)28/h4-5,8-14,17-18H,2-3,6-7,15-16,19H2,1H3
InChIKeyYBCNSIHAXNVCRU-UHFFFAOYSA-N
XLogP6.70
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.13
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]azepane?
The IUPAC name of 1-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]azepane (CID 68656182) is 1-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]azepane.
What is the SMILES notation for 1-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]azepane?
The canonical SMILES for 1-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]azepane is CS(=O)(=O)c1cccc(-c2ccc(-c3cc(CN4CCCCCC4)nn3-c3ccccc3Cl)s2)c1.
What is the InChIKey of 1-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]azepane?
The InChIKey is YBCNSIHAXNVCRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN3O2S2/c1-35(32,33)22-10-8-9-20(17-22)26-13-14-27(34-26)25-18-21(19-30-15-6-2-3-7-16-30)29-31(25)24-12-5-4-11-23(24)28/h4-5,8-14,17-18H,2-3,6-7,15-16,19H2,1H3.
What are the key properties of 1-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]azepane?
1-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]azepane has a molecular weight of 526.13 g/mol, XLogP of 6.70, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]azepane is sourced from PubChem (CID 68656182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).