N-[(2-fluorophenyl)methyl]-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-N-methylbenzamide

C25H25F2N3O3S — CID 55329281

IUPACN-[(2-fluorophenyl)methyl]-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-N-methylbenzamide
SMILESCN(Cc1ccccc1F)C(=O)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C25H25F2N3O3S/c1-28(18-20-5-2-3-8-24(20)27)25(31)19-6-4-7-23(17-19)34(32,33)30-15-13-29(14-16-30)22-11-9-21(26)10-12-22/h2-12,17H,13-16,18H2,1H3
InChIKeyMTQVTFQFIHWXDL-UHFFFAOYSA-N
MW485.56 g/mol
LogP3.75
Rot. Bonds6

About N-[(2-fluorophenyl)methyl]-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-N-methylbenzamide

N-[(2-fluorophenyl)methyl]-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-N-methylbenzamide (PubChem CID 55329281) has the molecular formula C25H25F2N3O3S and a molecular weight of 485.56 g/mol. Its IUPAC name is N-[(2-fluorophenyl)methyl]-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-N-methylbenzamide.

Molecular Properties

Compound NameN-[(2-fluorophenyl)methyl]-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-N-methylbenzamide
PubChem CID55329281
Molecular FormulaC25H25F2N3O3S
Molecular Weight485.56 g/mol
Exact Mass485.16
IUPAC NameN-[(2-fluorophenyl)methyl]-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-N-methylbenzamide
SMILESCN(Cc1ccccc1F)C(=O)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C25H25F2N3O3S/c1-28(18-20-5-2-3-8-24(20)27)25(31)19-6-4-7-23(17-19)34(32,33)30-15-13-29(14-16-30)22-11-9-21(26)10-12-22/h2-12,17H,13-16,18H2,1H3
InChIKeyMTQVTFQFIHWXDL-UHFFFAOYSA-N
XLogP3.75
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.56
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-N-(furan-2-ylmethyl)-N-methylbenzamide
CID 27739609
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-N-methylbenzamide
CID 55621463
N-[2-(2-chloroanilino)-2-oxoethyl]-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-N-methylbenzamide
CID 24817993
N-ethyl-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide
CID 51156302
N-[2-(dimethylamino)-3-methylbutyl]-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide
CID 43074877
N-[(2,4-difluorophenyl)methyl]-3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-methylbenzamide
CID 134046605
N-[(2-fluorophenyl)methyl]-3-[(4-fluorophenyl)sulfamoyl]-N-methylbenzamide
CID 9409340
3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-N-propyl-N-(2,2,2-trifluoroethyl)benzamide
CID 55661885
3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-N-(3-phenylpropyl)benzamide
CID 27647131
ethyl 3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate
CID 27000094
N-[(3-methoxyphenyl)methyl]-N-methyl-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide
CID 24687741
propyl 3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate
CID 27000036

Frequently Asked Questions

What is the IUPAC name of N-[(2-fluorophenyl)methyl]-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-N-methylbenzamide?
The IUPAC name of N-[(2-fluorophenyl)methyl]-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-N-methylbenzamide (CID 55329281) is N-[(2-fluorophenyl)methyl]-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-N-methylbenzamide.
What is the SMILES notation for N-[(2-fluorophenyl)methyl]-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-N-methylbenzamide?
The canonical SMILES for N-[(2-fluorophenyl)methyl]-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-N-methylbenzamide is CN(Cc1ccccc1F)C(=O)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1.
What is the InChIKey of N-[(2-fluorophenyl)methyl]-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-N-methylbenzamide?
The InChIKey is MTQVTFQFIHWXDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N3O3S/c1-28(18-20-5-2-3-8-24(20)27)25(31)19-6-4-7-23(17-19)34(32,33)30-15-13-29(14-16-30)22-11-9-21(26)10-12-22/h2-12,17H,13-16,18H2,1H3.
What are the key properties of N-[(2-fluorophenyl)methyl]-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-N-methylbenzamide?
N-[(2-fluorophenyl)methyl]-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-N-methylbenzamide has a molecular weight of 485.56 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-fluorophenyl)methyl]-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-N-methylbenzamide is sourced from PubChem (CID 55329281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).