1-(1,3-benzodioxol-5-ylmethyl)-4-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]piperazine

C33H31ClN4O4S2 — CID 59631963

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-4-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]piperazine
SMILESCS(=O)(=O)c1cccc(-c2ccc(-c3cc(CN4CCN(Cc5ccc6c(c5)OCO6)CC4)nn3-c3ccccc3Cl)s2)c1
InChIInChI=1S/C33H31ClN4O4S2/c1-44(39,40)26-6-4-5-24(18-26)32-11-12-33(43-32)29-19-25(35-38(29)28-8-3-2-7-27(28)34)21-37-15-13-36(14-16-37)20-23-9-10-30-31(17-23)42-22-41-30/h2-12,17-19H,13-16,20-22H2,1H3
InChIKeyAMWXCCHAJUQTBI-UHFFFAOYSA-N
MW647.22 g/mol
LogP6.37
Rot. Bonds8

About 1-(1,3-benzodioxol-5-ylmethyl)-4-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]piperazine

1-(1,3-benzodioxol-5-ylmethyl)-4-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]piperazine (PubChem CID 59631963) has the molecular formula C33H31ClN4O4S2 and a molecular weight of 647.22 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-4-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]piperazine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-4-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]piperazine
PubChem CID59631963
Molecular FormulaC33H31ClN4O4S2
Molecular Weight647.22 g/mol
Exact Mass646.15
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-4-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]piperazine
SMILESCS(=O)(=O)c1cccc(-c2ccc(-c3cc(CN4CCN(Cc5ccc6c(c5)OCO6)CC4)nn3-c3ccccc3Cl)s2)c1
InChIInChI=1S/C33H31ClN4O4S2/c1-44(39,40)26-6-4-5-24(18-26)32-11-12-33(43-32)29-19-25(35-38(29)28-8-3-2-7-27(28)34)21-37-15-13-36(14-16-37)20-23-9-10-30-31(17-23)42-22-41-30/h2-12,17-19H,13-16,20-22H2,1H3
InChIKeyAMWXCCHAJUQTBI-UHFFFAOYSA-N
XLogP6.37
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.22
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]piperazine?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]piperazine (CID 59631963) is 1-(1,3-benzodioxol-5-ylmethyl)-4-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]piperazine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-4-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]piperazine?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-4-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]piperazine is CS(=O)(=O)c1cccc(-c2ccc(-c3cc(CN4CCN(Cc5ccc6c(c5)OCO6)CC4)nn3-c3ccccc3Cl)s2)c1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-4-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]piperazine?
The InChIKey is AMWXCCHAJUQTBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31ClN4O4S2/c1-44(39,40)26-6-4-5-24(18-26)32-11-12-33(43-32)29-19-25(35-38(29)28-8-3-2-7-27(28)34)21-37-15-13-36(14-16-37)20-23-9-10-30-31(17-23)42-22-41-30/h2-12,17-19H,13-16,20-22H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-4-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]piperazine?
1-(1,3-benzodioxol-5-ylmethyl)-4-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]piperazine has a molecular weight of 647.22 g/mol, XLogP of 6.37, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-4-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]piperazine is sourced from PubChem (CID 59631963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).