methyl 3-(4-phenylpiperazin-1-yl)sulfonylthiophene-2-carboxylate

C16H18N2O4S2 — CID 7214888

IUPACmethyl 3-(4-phenylpiperazin-1-yl)sulfonylthiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C16H18N2O4S2/c1-22-16(19)15-14(7-12-23-15)24(20,21)18-10-8-17(9-11-18)13-5-3-2-4-6-13/h2-7,12H,8-11H2,1H3
InChIKeyHRVVRSSFNCUKIK-UHFFFAOYSA-N
MW366.46 g/mol
LogP2.05
Rot. Bonds4

About methyl 3-(4-phenylpiperazin-1-yl)sulfonylthiophene-2-carboxylate

methyl 3-(4-phenylpiperazin-1-yl)sulfonylthiophene-2-carboxylate (PubChem CID 7214888) has the molecular formula C16H18N2O4S2 and a molecular weight of 366.46 g/mol. Its IUPAC name is methyl 3-(4-phenylpiperazin-1-yl)sulfonylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-phenylpiperazin-1-yl)sulfonylthiophene-2-carboxylate
PubChem CID7214888
Molecular FormulaC16H18N2O4S2
Molecular Weight366.46 g/mol
Exact Mass366.07
IUPAC Namemethyl 3-(4-phenylpiperazin-1-yl)sulfonylthiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C16H18N2O4S2/c1-22-16(19)15-14(7-12-23-15)24(20,21)18-10-8-17(9-11-18)13-5-3-2-4-6-13/h2-7,12H,8-11H2,1H3
InChIKeyHRVVRSSFNCUKIK-UHFFFAOYSA-N
XLogP2.05
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-phenylpiperazin-1-yl)sulfonylthiophene-2-carboxylate?
The IUPAC name of methyl 3-(4-phenylpiperazin-1-yl)sulfonylthiophene-2-carboxylate (CID 7214888) is methyl 3-(4-phenylpiperazin-1-yl)sulfonylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-(4-phenylpiperazin-1-yl)sulfonylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-(4-phenylpiperazin-1-yl)sulfonylthiophene-2-carboxylate is COC(=O)c1sccc1S(=O)(=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of methyl 3-(4-phenylpiperazin-1-yl)sulfonylthiophene-2-carboxylate?
The InChIKey is HRVVRSSFNCUKIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4S2/c1-22-16(19)15-14(7-12-23-15)24(20,21)18-10-8-17(9-11-18)13-5-3-2-4-6-13/h2-7,12H,8-11H2,1H3.
What are the key properties of methyl 3-(4-phenylpiperazin-1-yl)sulfonylthiophene-2-carboxylate?
methyl 3-(4-phenylpiperazin-1-yl)sulfonylthiophene-2-carboxylate has a molecular weight of 366.46 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-phenylpiperazin-1-yl)sulfonylthiophene-2-carboxylate is sourced from PubChem (CID 7214888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).