N-(2-ethoxyphenyl)-4-fluoro-3-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonylbenzamide

C27H30FN3O4S — CID 5082465

IUPACN-(2-ethoxyphenyl)-4-fluoro-3-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonylbenzamide
SMILESCCOc1ccccc1NC(=O)c1ccc(F)c(S(=O)(=O)N2CCN(c3cccc(C)c3)C(C)C2)c1
InChIInChI=1S/C27H30FN3O4S/c1-4-35-25-11-6-5-10-24(25)29-27(32)21-12-13-23(28)26(17-21)36(33,34)30-14-15-31(20(3)18-30)22-9-7-8-19(2)16-22/h5-13,16-17,20H,4,14-15,18H2,1-3H3,(H,29,32)
InChIKeyFDXZLCBLZLYBPM-UHFFFAOYSA-N
MW511.62 g/mol
LogP4.68
Rot. Bonds7

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

N-(2-ethoxyphenyl)-4-fluoro-3-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonylbenzamide (PubChem CID 5082465) has the molecular formula C27H30FN3O4S and a molecular weight of 511.62 g/mol. Its IUPAC name is N-(2-ethoxyphenyl)-4-fluoro-3-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonylbenzamide.

Molecular Properties

Compound NameN-(2-ethoxyphenyl)-4-fluoro-3-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonylbenzamide
PubChem CID5082465
Molecular FormulaC27H30FN3O4S
Molecular Weight511.62 g/mol
Exact Mass511.19
IUPAC NameN-(2-ethoxyphenyl)-4-fluoro-3-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonylbenzamide
SMILESCCOc1ccccc1NC(=O)c1ccc(F)c(S(=O)(=O)N2CCN(c3cccc(C)c3)C(C)C2)c1
InChIInChI=1S/C27H30FN3O4S/c1-4-35-25-11-6-5-10-24(25)29-27(32)21-12-13-23(28)26(17-21)36(33,34)30-14-15-31(20(3)18-30)22-9-7-8-19(2)16-22/h5-13,16-17,20H,4,14-15,18H2,1-3H3,(H,29,32)
InChIKeyFDXZLCBLZLYBPM-UHFFFAOYSA-N
XLogP4.68
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.62
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-ethoxyphenyl)-4-fluoro-3-morpholin-4-ylsulfonylbenzamide
CID 2302190
1-[5-[(2-ethoxyphenyl)carbamoyl]-2-fluorophenyl]sulfonylpiperidine-4-carboxamide
CID 5058623
2-fluoro-N-(2-methoxyphenyl)-5-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonylbenzamide
CID 98529963
N-(2,5-diethoxyphenyl)-4-fluoro-3-piperidin-1-ylsulfonylbenzamide
CID 26665163
N-[2-[2-(diethylamino)ethoxy]phenyl]-4-fluoro-3-morpholin-4-ylsulfonylbenzamide
CID 55528339
N-(2-ethoxyphenyl)-4-piperidin-1-yl-3-piperidin-1-ylsulfonylbenzamide
CID 27873551
4-fluoro-N-(2-methylphenyl)-3-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 3275798
3-[butyl(ethyl)sulfamoyl]-N-(2-ethoxyphenyl)-4-fluorobenzamide
CID 5082468
4-(benzenesulfonyl)-2-methyl-1-(3-methylphenyl)piperazine
CID 3406889
3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-4-fluoro-N-(2-methylphenyl)benzamide
CID 3275797
4-chloro-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(2-propoxyphenyl)benzamide
CID 41306963
4-fluoro-N-(3-methylphenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 3248945

Frequently Asked Questions

What is the IUPAC name of N-(2-ethoxyphenyl)-4-fluoro-3-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonylbenzamide?
The IUPAC name of N-(2-ethoxyphenyl)-4-fluoro-3-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonylbenzamide (CID 5082465) is N-(2-ethoxyphenyl)-4-fluoro-3-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonylbenzamide.
What is the SMILES notation for N-(2-ethoxyphenyl)-4-fluoro-3-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonylbenzamide?
The canonical SMILES for N-(2-ethoxyphenyl)-4-fluoro-3-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonylbenzamide is CCOc1ccccc1NC(=O)c1ccc(F)c(S(=O)(=O)N2CCN(c3cccc(C)c3)C(C)C2)c1.
What is the InChIKey of N-(2-ethoxyphenyl)-4-fluoro-3-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonylbenzamide?
The InChIKey is FDXZLCBLZLYBPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3O4S/c1-4-35-25-11-6-5-10-24(25)29-27(32)21-12-13-23(28)26(17-21)36(33,34)30-14-15-31(20(3)18-30)22-9-7-8-19(2)16-22/h5-13,16-17,20H,4,14-15,18H2,1-3H3,(H,29,32).
What are the key properties of N-(2-ethoxyphenyl)-4-fluoro-3-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonylbenzamide?
N-(2-ethoxyphenyl)-4-fluoro-3-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonylbenzamide has a molecular weight of 511.62 g/mol, XLogP of 4.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethoxyphenyl)-4-fluoro-3-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonylbenzamide is sourced from PubChem (CID 5082465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).