N-[4-fluoro-3-(4-methylpiperazin-1-yl)phenyl]-3-methyl-4-(4-methylsulfinylphenyl)benzamide

C26H28FN3O2S — CID 18960615

IUPACN-[4-fluoro-3-(4-methylpiperazin-1-yl)phenyl]-3-methyl-4-(4-methylsulfinylphenyl)benzamide
SMILESCc1cc(C(=O)Nc2ccc(F)c(N3CCN(C)CC3)c2)ccc1-c1ccc(S(C)=O)cc1
InChIInChI=1S/C26H28FN3O2S/c1-18-16-20(6-10-23(18)19-4-8-22(9-5-19)33(3)32)26(31)28-21-7-11-24(27)25(17-21)30-14-12-29(2)13-15-30/h4-11,16-17H,12-15H2,1-3H3,(H,28,31)
InChIKeyWDCYLYCOPOGSQJ-UHFFFAOYSA-N
MW465.59 g/mol
LogP4.54
Rot. Bonds5

About N-[4-fluoro-3-(4-methylpiperazin-1-yl)phenyl]-3-methyl-4-(4-methylsulfinylphenyl)benzamide

N-[4-fluoro-3-(4-methylpiperazin-1-yl)phenyl]-3-methyl-4-(4-methylsulfinylphenyl)benzamide (PubChem CID 18960615) has the molecular formula C26H28FN3O2S and a molecular weight of 465.59 g/mol. Its IUPAC name is N-[4-fluoro-3-(4-methylpiperazin-1-yl)phenyl]-3-methyl-4-(4-methylsulfinylphenyl)benzamide.

Molecular Properties

Compound NameN-[4-fluoro-3-(4-methylpiperazin-1-yl)phenyl]-3-methyl-4-(4-methylsulfinylphenyl)benzamide
PubChem CID18960615
Molecular FormulaC26H28FN3O2S
Molecular Weight465.59 g/mol
Exact Mass465.19
IUPAC NameN-[4-fluoro-3-(4-methylpiperazin-1-yl)phenyl]-3-methyl-4-(4-methylsulfinylphenyl)benzamide
SMILESCc1cc(C(=O)Nc2ccc(F)c(N3CCN(C)CC3)c2)ccc1-c1ccc(S(C)=O)cc1
InChIInChI=1S/C26H28FN3O2S/c1-18-16-20(6-10-23(18)19-4-8-22(9-5-19)33(3)32)26(31)28-21-7-11-24(27)25(17-21)30-14-12-29(2)13-15-30/h4-11,16-17H,12-15H2,1-3H3,(H,28,31)
InChIKeyWDCYLYCOPOGSQJ-UHFFFAOYSA-N
XLogP4.54
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.59
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-3-(4-methylpiperazin-1-yl)phenyl]-3-methyl-4-(4-methylsulfinylphenyl)benzamide?
The IUPAC name of N-[4-fluoro-3-(4-methylpiperazin-1-yl)phenyl]-3-methyl-4-(4-methylsulfinylphenyl)benzamide (CID 18960615) is N-[4-fluoro-3-(4-methylpiperazin-1-yl)phenyl]-3-methyl-4-(4-methylsulfinylphenyl)benzamide.
What is the SMILES notation for N-[4-fluoro-3-(4-methylpiperazin-1-yl)phenyl]-3-methyl-4-(4-methylsulfinylphenyl)benzamide?
The canonical SMILES for N-[4-fluoro-3-(4-methylpiperazin-1-yl)phenyl]-3-methyl-4-(4-methylsulfinylphenyl)benzamide is Cc1cc(C(=O)Nc2ccc(F)c(N3CCN(C)CC3)c2)ccc1-c1ccc(S(C)=O)cc1.
What is the InChIKey of N-[4-fluoro-3-(4-methylpiperazin-1-yl)phenyl]-3-methyl-4-(4-methylsulfinylphenyl)benzamide?
The InChIKey is WDCYLYCOPOGSQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O2S/c1-18-16-20(6-10-23(18)19-4-8-22(9-5-19)33(3)32)26(31)28-21-7-11-24(27)25(17-21)30-14-12-29(2)13-15-30/h4-11,16-17H,12-15H2,1-3H3,(H,28,31).
What are the key properties of N-[4-fluoro-3-(4-methylpiperazin-1-yl)phenyl]-3-methyl-4-(4-methylsulfinylphenyl)benzamide?
N-[4-fluoro-3-(4-methylpiperazin-1-yl)phenyl]-3-methyl-4-(4-methylsulfinylphenyl)benzamide has a molecular weight of 465.59 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-3-(4-methylpiperazin-1-yl)phenyl]-3-methyl-4-(4-methylsulfinylphenyl)benzamide is sourced from PubChem (CID 18960615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).