3-[2-cyclohexyl-4-(2-fluorophenyl)sulfonyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid

C27H27FN2O5S2 — CID 66684717

IUPAC3-[2-cyclohexyl-4-(2-fluorophenyl)sulfonyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid
SMILESO=C(O)c1sc(-c2ccccc2)cc1N1C(=O)CN(S(=O)(=O)c2ccccc2F)CC1C1CCCCC1
InChIInChI=1S/C27H27FN2O5S2/c28-20-13-7-8-14-24(20)37(34,35)29-16-22(18-9-3-1-4-10-18)30(25(31)17-29)21-15-23(36-26(21)27(32)33)19-11-5-2-6-12-19/h2,5-8,11-15,18,22H,1,3-4,9-10,16-17H2,(H,32,33)
InChIKeySHJGQSLLIYMTKN-UHFFFAOYSA-N
MW542.65 g/mol
LogP5.24
Rot. Bonds6

About 3-[2-cyclohexyl-4-(2-fluorophenyl)sulfonyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid

3-[2-cyclohexyl-4-(2-fluorophenyl)sulfonyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid (PubChem CID 66684717) has the molecular formula C27H27FN2O5S2 and a molecular weight of 542.65 g/mol. Its IUPAC name is 3-[2-cyclohexyl-4-(2-fluorophenyl)sulfonyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-cyclohexyl-4-(2-fluorophenyl)sulfonyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid
PubChem CID66684717
Molecular FormulaC27H27FN2O5S2
Molecular Weight542.65 g/mol
Exact Mass542.13
IUPAC Name3-[2-cyclohexyl-4-(2-fluorophenyl)sulfonyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid
SMILESO=C(O)c1sc(-c2ccccc2)cc1N1C(=O)CN(S(=O)(=O)c2ccccc2F)CC1C1CCCCC1
InChIInChI=1S/C27H27FN2O5S2/c28-20-13-7-8-14-24(20)37(34,35)29-16-22(18-9-3-1-4-10-18)30(25(31)17-29)21-15-23(36-26(21)27(32)33)19-11-5-2-6-12-19/h2,5-8,11-15,18,22H,1,3-4,9-10,16-17H2,(H,32,33)
InChIKeySHJGQSLLIYMTKN-UHFFFAOYSA-N
XLogP5.24
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.65
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-cyclohexyl-4-(2-fluorophenyl)sulfonyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid?
The IUPAC name of 3-[2-cyclohexyl-4-(2-fluorophenyl)sulfonyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid (CID 66684717) is 3-[2-cyclohexyl-4-(2-fluorophenyl)sulfonyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-[2-cyclohexyl-4-(2-fluorophenyl)sulfonyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid?
The canonical SMILES for 3-[2-cyclohexyl-4-(2-fluorophenyl)sulfonyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid is O=C(O)c1sc(-c2ccccc2)cc1N1C(=O)CN(S(=O)(=O)c2ccccc2F)CC1C1CCCCC1.
What is the InChIKey of 3-[2-cyclohexyl-4-(2-fluorophenyl)sulfonyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid?
The InChIKey is SHJGQSLLIYMTKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN2O5S2/c28-20-13-7-8-14-24(20)37(34,35)29-16-22(18-9-3-1-4-10-18)30(25(31)17-29)21-15-23(36-26(21)27(32)33)19-11-5-2-6-12-19/h2,5-8,11-15,18,22H,1,3-4,9-10,16-17H2,(H,32,33).
What are the key properties of 3-[2-cyclohexyl-4-(2-fluorophenyl)sulfonyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid?
3-[2-cyclohexyl-4-(2-fluorophenyl)sulfonyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid has a molecular weight of 542.65 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-cyclohexyl-4-(2-fluorophenyl)sulfonyl-6-oxopiperazin-1-yl]-5-phenylthiophene-2-carboxylic acid is sourced from PubChem (CID 66684717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).