N-[1-(2,4-difluorophenyl)ethyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide

C20H23F2N3O3S — CID 55336980

IUPACN-[1-(2,4-difluorophenyl)ethyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
SMILESCC(NC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1)c1ccc(F)cc1F
InChIInChI=1S/C20H23F2N3O3S/c1-14(18-7-6-16(21)13-19(18)22)23-20(26)15-4-3-5-17(12-15)29(27,28)25-10-8-24(2)9-11-25/h3-7,12-14H,8-11H2,1-2H3,(H,23,26)
InChIKeyVEUJGMUTDVGRSQ-UHFFFAOYSA-N
MW423.49 g/mol
LogP2.39
Rot. Bonds5

About N-[1-(2,4-difluorophenyl)ethyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide

N-[1-(2,4-difluorophenyl)ethyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide (PubChem CID 55336980) has the molecular formula C20H23F2N3O3S and a molecular weight of 423.49 g/mol. Its IUPAC name is N-[1-(2,4-difluorophenyl)ethyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound NameN-[1-(2,4-difluorophenyl)ethyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
PubChem CID55336980
Molecular FormulaC20H23F2N3O3S
Molecular Weight423.49 g/mol
Exact Mass423.14
IUPAC NameN-[1-(2,4-difluorophenyl)ethyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
SMILESCC(NC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1)c1ccc(F)cc1F
InChIInChI=1S/C20H23F2N3O3S/c1-14(18-7-6-16(21)13-19(18)22)23-20(26)15-4-3-5-17(12-15)29(27,28)25-10-8-24(2)9-11-25/h3-7,12-14H,8-11H2,1-2H3,(H,23,26)
InChIKeyVEUJGMUTDVGRSQ-UHFFFAOYSA-N
XLogP2.39
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(2,4-difluorophenyl)ethyl]-3-morpholin-4-ylsulfonylbenzamide
CID 84834881
3-(4-methylpiperazin-1-yl)sulfonyl-N-[(1R)-1-phenylethyl]benzamide
CID 51555310
N-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 39968266
4-(azepan-1-ylsulfonyl)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]benzamide
CID 8782191
N-[1-(4-ethylphenyl)ethyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 133235280
3-(4-methylpiperazin-1-yl)sulfonyl-N-[1-(4-pyrrolidin-1-ylphenyl)ethyl]benzamide
CID 53278181
N-[(1S)-1-(2-methoxyphenyl)ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 7719095
N-[cyano-(2,4-difluorophenyl)methyl]-3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
CID 56584610
3-(azepan-1-ylsulfonyl)-N-[1-(2,4-dimethylphenyl)ethyl]benzamide
CID 53285860
N-[1-(1-adamantyl)ethyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 42989962
3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-N-(1-pyridin-4-ylethyl)benzamide
CID 112761324
N-[(R)-(4-methylphenyl)-phenylmethyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 41183490

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,4-difluorophenyl)ethyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide?
The IUPAC name of N-[1-(2,4-difluorophenyl)ethyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide (CID 55336980) is N-[1-(2,4-difluorophenyl)ethyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide.
What is the SMILES notation for N-[1-(2,4-difluorophenyl)ethyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide?
The canonical SMILES for N-[1-(2,4-difluorophenyl)ethyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide is CC(NC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1)c1ccc(F)cc1F.
What is the InChIKey of N-[1-(2,4-difluorophenyl)ethyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide?
The InChIKey is VEUJGMUTDVGRSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2N3O3S/c1-14(18-7-6-16(21)13-19(18)22)23-20(26)15-4-3-5-17(12-15)29(27,28)25-10-8-24(2)9-11-25/h3-7,12-14H,8-11H2,1-2H3,(H,23,26).
What are the key properties of N-[1-(2,4-difluorophenyl)ethyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide?
N-[1-(2,4-difluorophenyl)ethyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide has a molecular weight of 423.49 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,4-difluorophenyl)ethyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 55336980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).