methyl 2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)sulfonylbenzoate

C16H18N2O6S3 — CID 2106852

IUPACmethyl 2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)sulfonylbenzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)N1CCN(S(=O)(=O)c2cccs2)CC1
InChIInChI=1S/C16H18N2O6S3/c1-24-16(19)13-5-2-3-6-14(13)26(20,21)17-8-10-18(11-9-17)27(22,23)15-7-4-12-25-15/h2-7,12H,8-11H2,1H3
InChIKeyPQPAQNVEXPHZSK-UHFFFAOYSA-N
MW430.53 g/mol
LogP1.23
Rot. Bonds5

About methyl 2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)sulfonylbenzoate

methyl 2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)sulfonylbenzoate (PubChem CID 2106852) has the molecular formula C16H18N2O6S3 and a molecular weight of 430.53 g/mol. Its IUPAC name is methyl 2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)sulfonylbenzoate
PubChem CID2106852
Molecular FormulaC16H18N2O6S3
Molecular Weight430.53 g/mol
Exact Mass430.03
IUPAC Namemethyl 2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)sulfonylbenzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)N1CCN(S(=O)(=O)c2cccs2)CC1
InChIInChI=1S/C16H18N2O6S3/c1-24-16(19)13-5-2-3-6-14(13)26(20,21)17-8-10-18(11-9-17)27(22,23)15-7-4-12-25-15/h2-7,12H,8-11H2,1H3
InChIKeyPQPAQNVEXPHZSK-UHFFFAOYSA-N
XLogP1.23
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)sulfonylbenzoate?
The IUPAC name of methyl 2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)sulfonylbenzoate (CID 2106852) is methyl 2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)sulfonylbenzoate.
What is the SMILES notation for methyl 2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)sulfonylbenzoate?
The canonical SMILES for methyl 2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)sulfonylbenzoate is COC(=O)c1ccccc1S(=O)(=O)N1CCN(S(=O)(=O)c2cccs2)CC1.
What is the InChIKey of methyl 2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)sulfonylbenzoate?
The InChIKey is PQPAQNVEXPHZSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O6S3/c1-24-16(19)13-5-2-3-6-14(13)26(20,21)17-8-10-18(11-9-17)27(22,23)15-7-4-12-25-15/h2-7,12H,8-11H2,1H3.
What are the key properties of methyl 2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)sulfonylbenzoate?
methyl 2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)sulfonylbenzoate has a molecular weight of 430.53 g/mol, XLogP of 1.23, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)sulfonylbenzoate is sourced from PubChem (CID 2106852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).