2-fluoro-N-(3-fluoro-4-methylphenyl)-5-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylbenzamide

C25H25F2N3O4S — CID 3643573

IUPAC2-fluoro-N-(3-fluoro-4-methylphenyl)-5-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylbenzamide
SMILESCOc1ccccc1N1CCN(S(=O)(=O)c2ccc(F)c(C(=O)Nc3ccc(C)c(F)c3)c2)CC1
InChIInChI=1S/C25H25F2N3O4S/c1-17-7-8-18(15-22(17)27)28-25(31)20-16-19(9-10-21(20)26)35(32,33)30-13-11-29(12-14-30)23-5-3-4-6-24(23)34-2/h3-10,15-16H,11-14H2,1-2H3,(H,28,31)
InChIKeySTKSYPXNYLDTCY-UHFFFAOYSA-N
MW501.56 g/mol
LogP4.05
Rot. Bonds6

About 2-fluoro-N-(3-fluoro-4-methylphenyl)-5-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylbenzamide

2-fluoro-N-(3-fluoro-4-methylphenyl)-5-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylbenzamide (PubChem CID 3643573) has the molecular formula C25H25F2N3O4S and a molecular weight of 501.56 g/mol. Its IUPAC name is 2-fluoro-N-(3-fluoro-4-methylphenyl)-5-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylbenzamide.

Molecular Properties

Compound Name2-fluoro-N-(3-fluoro-4-methylphenyl)-5-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylbenzamide
PubChem CID3643573
Molecular FormulaC25H25F2N3O4S
Molecular Weight501.56 g/mol
Exact Mass501.15
IUPAC Name2-fluoro-N-(3-fluoro-4-methylphenyl)-5-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylbenzamide
SMILESCOc1ccccc1N1CCN(S(=O)(=O)c2ccc(F)c(C(=O)Nc3ccc(C)c(F)c3)c2)CC1
InChIInChI=1S/C25H25F2N3O4S/c1-17-7-8-18(15-22(17)27)28-25(31)20-16-19(9-10-21(20)26)35(32,33)30-13-11-29(12-14-30)23-5-3-4-6-24(23)34-2/h3-10,15-16H,11-14H2,1-2H3,(H,28,31)
InChIKeySTKSYPXNYLDTCY-UHFFFAOYSA-N
XLogP4.05
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.56
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-(3-fluoro-4-methylphenyl)-5-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylbenzamide?
The IUPAC name of 2-fluoro-N-(3-fluoro-4-methylphenyl)-5-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylbenzamide (CID 3643573) is 2-fluoro-N-(3-fluoro-4-methylphenyl)-5-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylbenzamide.
What is the SMILES notation for 2-fluoro-N-(3-fluoro-4-methylphenyl)-5-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylbenzamide?
The canonical SMILES for 2-fluoro-N-(3-fluoro-4-methylphenyl)-5-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylbenzamide is COc1ccccc1N1CCN(S(=O)(=O)c2ccc(F)c(C(=O)Nc3ccc(C)c(F)c3)c2)CC1.
What is the InChIKey of 2-fluoro-N-(3-fluoro-4-methylphenyl)-5-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylbenzamide?
The InChIKey is STKSYPXNYLDTCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N3O4S/c1-17-7-8-18(15-22(17)27)28-25(31)20-16-19(9-10-21(20)26)35(32,33)30-13-11-29(12-14-30)23-5-3-4-6-24(23)34-2/h3-10,15-16H,11-14H2,1-2H3,(H,28,31).
What are the key properties of 2-fluoro-N-(3-fluoro-4-methylphenyl)-5-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylbenzamide?
2-fluoro-N-(3-fluoro-4-methylphenyl)-5-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylbenzamide has a molecular weight of 501.56 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-(3-fluoro-4-methylphenyl)-5-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylbenzamide is sourced from PubChem (CID 3643573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).