4-[3-[3-(3,5-dichlorophenyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]-N-(4-fluorophenyl)sulfonyl-N-(1,3-thiazol-2-yl)benzenesulfonamide

C30H27Cl2FN4O5S3 — CID 67122751

IUPAC4-[3-[3-(3,5-dichlorophenyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]-N-(4-fluorophenyl)sulfonyl-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESO=C1C(N2CCCC(c3cc(Cl)cc(Cl)c3)C2)CCN1c1ccc(S(=O)(=O)N(c2nccs2)S(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C30H27Cl2FN4O5S3/c31-22-16-21(17-23(32)18-22)20-2-1-13-35(19-20)28-11-14-36(29(28)38)25-5-9-27(10-6-25)45(41,42)37(30-34-12-15-43-30)44(39,40)26-7-3-24(33)4-8-26/h3-10,12,15-18,20,28H,1-2,11,13-14,19H2
InChIKeyXIFFKOZLAROMIB-UHFFFAOYSA-N
MW709.67 g/mol
LogP6.16
Rot. Bonds8

About 4-[3-[3-(3,5-dichlorophenyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]-N-(4-fluorophenyl)sulfonyl-N-(1,3-thiazol-2-yl)benzenesulfonamide

4-[3-[3-(3,5-dichlorophenyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]-N-(4-fluorophenyl)sulfonyl-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 67122751) has the molecular formula C30H27Cl2FN4O5S3 and a molecular weight of 709.67 g/mol. Its IUPAC name is 4-[3-[3-(3,5-dichlorophenyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]-N-(4-fluorophenyl)sulfonyl-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[3-[3-(3,5-dichlorophenyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]-N-(4-fluorophenyl)sulfonyl-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID67122751
Molecular FormulaC30H27Cl2FN4O5S3
Molecular Weight709.67 g/mol
Exact Mass708.05
IUPAC Name4-[3-[3-(3,5-dichlorophenyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]-N-(4-fluorophenyl)sulfonyl-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESO=C1C(N2CCCC(c3cc(Cl)cc(Cl)c3)C2)CCN1c1ccc(S(=O)(=O)N(c2nccs2)S(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C30H27Cl2FN4O5S3/c31-22-16-21(17-23(32)18-22)20-2-1-13-35(19-20)28-11-14-36(29(28)38)25-5-9-27(10-6-25)45(41,42)37(30-34-12-15-43-30)44(39,40)26-7-3-24(33)4-8-26/h3-10,12,15-18,20,28H,1-2,11,13-14,19H2
InChIKeyXIFFKOZLAROMIB-UHFFFAOYSA-N
XLogP6.16
TPSA107.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.67
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(3,5-dichlorophenyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]-N-(4-fluorophenyl)sulfonyl-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-[3-[3-(3,5-dichlorophenyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]-N-(4-fluorophenyl)sulfonyl-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 67122751) is 4-[3-[3-(3,5-dichlorophenyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]-N-(4-fluorophenyl)sulfonyl-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[3-[3-(3,5-dichlorophenyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]-N-(4-fluorophenyl)sulfonyl-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[3-[3-(3,5-dichlorophenyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]-N-(4-fluorophenyl)sulfonyl-N-(1,3-thiazol-2-yl)benzenesulfonamide is O=C1C(N2CCCC(c3cc(Cl)cc(Cl)c3)C2)CCN1c1ccc(S(=O)(=O)N(c2nccs2)S(=O)(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of 4-[3-[3-(3,5-dichlorophenyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]-N-(4-fluorophenyl)sulfonyl-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is XIFFKOZLAROMIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27Cl2FN4O5S3/c31-22-16-21(17-23(32)18-22)20-2-1-13-35(19-20)28-11-14-36(29(28)38)25-5-9-27(10-6-25)45(41,42)37(30-34-12-15-43-30)44(39,40)26-7-3-24(33)4-8-26/h3-10,12,15-18,20,28H,1-2,11,13-14,19H2.
What are the key properties of 4-[3-[3-(3,5-dichlorophenyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]-N-(4-fluorophenyl)sulfonyl-N-(1,3-thiazol-2-yl)benzenesulfonamide?
4-[3-[3-(3,5-dichlorophenyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]-N-(4-fluorophenyl)sulfonyl-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 709.67 g/mol, XLogP of 6.16, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-(3,5-dichlorophenyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]-N-(4-fluorophenyl)sulfonyl-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 67122751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).