1-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-2-(4-methoxyphenyl)azepane

C34H34ClN3O3S2 — CID 59633045

IUPAC1-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-2-(4-methoxyphenyl)azepane
SMILESCOc1ccc(C2CCCCCN2Cc2cc(-c3ccc(-c4cccc(S(C)(=O)=O)c4)s3)n(-c3ccccc3Cl)n2)cc1
InChIInChI=1S/C34H34ClN3O3S2/c1-41-27-16-14-24(15-17-27)30-12-4-3-7-20-37(30)23-26-22-32(38(36-26)31-13-6-5-11-29(31)35)34-19-18-33(42-34)25-9-8-10-28(21-25)43(2,39)40/h5-6,8-11,13-19,21-22,30H,3-4,7,12,20,23H2,1-2H3
InChIKeyJBCBUTQZFWELKO-UHFFFAOYSA-N
MW632.25 g/mol
LogP8.45
Rot. Bonds8

About 1-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-2-(4-methoxyphenyl)azepane

1-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-2-(4-methoxyphenyl)azepane (PubChem CID 59633045) has the molecular formula C34H34ClN3O3S2 and a molecular weight of 632.25 g/mol. Its IUPAC name is 1-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-2-(4-methoxyphenyl)azepane.

Molecular Properties

Compound Name1-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-2-(4-methoxyphenyl)azepane
PubChem CID59633045
Molecular FormulaC34H34ClN3O3S2
Molecular Weight632.25 g/mol
Exact Mass631.17
IUPAC Name1-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-2-(4-methoxyphenyl)azepane
SMILESCOc1ccc(C2CCCCCN2Cc2cc(-c3ccc(-c4cccc(S(C)(=O)=O)c4)s3)n(-c3ccccc3Cl)n2)cc1
InChIInChI=1S/C34H34ClN3O3S2/c1-41-27-16-14-24(15-17-27)30-12-4-3-7-20-37(30)23-26-22-32(38(36-26)31-13-6-5-11-29(31)35)34-19-18-33(42-34)25-9-8-10-28(21-25)43(2,39)40/h5-6,8-11,13-19,21-22,30H,3-4,7,12,20,23H2,1-2H3
InChIKeyJBCBUTQZFWELKO-UHFFFAOYSA-N
XLogP8.45
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.25
LogP ≤ 58.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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]-2-(4-methoxyphenyl)azepane?
The IUPAC name of 1-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-2-(4-methoxyphenyl)azepane (CID 59633045) is 1-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-2-(4-methoxyphenyl)azepane.
What is the SMILES notation for 1-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-2-(4-methoxyphenyl)azepane?
The canonical SMILES for 1-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-2-(4-methoxyphenyl)azepane is COc1ccc(C2CCCCCN2Cc2cc(-c3ccc(-c4cccc(S(C)(=O)=O)c4)s3)n(-c3ccccc3Cl)n2)cc1.
What is the InChIKey of 1-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-2-(4-methoxyphenyl)azepane?
The InChIKey is JBCBUTQZFWELKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34ClN3O3S2/c1-41-27-16-14-24(15-17-27)30-12-4-3-7-20-37(30)23-26-22-32(38(36-26)31-13-6-5-11-29(31)35)34-19-18-33(42-34)25-9-8-10-28(21-25)43(2,39)40/h5-6,8-11,13-19,21-22,30H,3-4,7,12,20,23H2,1-2H3.
What are the key properties of 1-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-2-(4-methoxyphenyl)azepane?
1-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-2-(4-methoxyphenyl)azepane has a molecular weight of 632.25 g/mol, XLogP of 8.45, 8 rotatable bonds, 0 hydrogen bond donors, and 7 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]-2-(4-methoxyphenyl)azepane is sourced from PubChem (CID 59633045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).