methyl 2-[acetyl-(2-ethylsulfonyl-4-methylbenzoyl)amino]-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoate

C23H20F7NO6S — CID 134509855

IUPACmethyl 2-[acetyl-(2-ethylsulfonyl-4-methylbenzoyl)amino]-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoate
SMILESCCS(=O)(=O)c1cc(C)ccc1C(=O)N(C(C)=O)c1ccc(C(F)(C(F)(F)F)C(F)(F)F)cc1C(=O)OC
InChIInChI=1S/C23H20F7NO6S/c1-5-38(35,36)18-10-12(2)6-8-15(18)19(33)31(13(3)32)17-9-7-14(11-16(17)20(34)37-4)21(24,22(25,26)27)23(28,29)30/h6-11H,5H2,1-4H3
InChIKeyCZPOIQARSUCEQT-UHFFFAOYSA-N
MW571.47 g/mol
LogP5.06
Rot. Bonds6

About methyl 2-[acetyl-(2-ethylsulfonyl-4-methylbenzoyl)amino]-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoate

methyl 2-[acetyl-(2-ethylsulfonyl-4-methylbenzoyl)amino]-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoate (PubChem CID 134509855) has the molecular formula C23H20F7NO6S and a molecular weight of 571.47 g/mol. Its IUPAC name is methyl 2-[acetyl-(2-ethylsulfonyl-4-methylbenzoyl)amino]-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 2-[acetyl-(2-ethylsulfonyl-4-methylbenzoyl)amino]-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoate
PubChem CID134509855
Molecular FormulaC23H20F7NO6S
Molecular Weight571.47 g/mol
Exact Mass571.09
IUPAC Namemethyl 2-[acetyl-(2-ethylsulfonyl-4-methylbenzoyl)amino]-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoate
SMILESCCS(=O)(=O)c1cc(C)ccc1C(=O)N(C(C)=O)c1ccc(C(F)(C(F)(F)F)C(F)(F)F)cc1C(=O)OC
InChIInChI=1S/C23H20F7NO6S/c1-5-38(35,36)18-10-12(2)6-8-15(18)19(33)31(13(3)32)17-9-7-14(11-16(17)20(34)37-4)21(24,22(25,26)27)23(28,29)30/h6-11H,5H2,1-4H3
InChIKeyCZPOIQARSUCEQT-UHFFFAOYSA-N
XLogP5.06
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.47
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[acetyl-(2-ethylsulfonyl-4-methylbenzoyl)amino]-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoate with MolForge

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Related Compounds

methyl 2-[acetyl-(4-chloro-2-ethylsulfonylbenzoyl)amino]-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoate
CID 167097286
methyl 2-[acetyl-[2-ethylsulfonyl-4-(trifluoromethyl)benzoyl]amino]-5-(trifluoromethyl)benzoate
CID 167097312
methyl 2-[acetyl-(2-ethylsulfanyl-4-methylbenzoyl)amino]-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoate;methyl 2-[2-(2-ethylsulfanyl-4-methylphenyl)-2-oxoethyl]-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoate
CID 161438696
methyl 2-[acetyl-[2-methylsulfanyl-4-(trifluoromethyl)benzoyl]amino]-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoate
CID 167097298
methyl 2-[(4-bromo-2-ethylsulfonylbenzoyl)amino]-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoate
CID 167097218
2-methoxycarbonyl-5-methylbenzenesulfonic acid
CID 18961558
ethane;methyl 4-methyl-2-(methylsulfamoyl)benzoate
CID 90729412
ethane;methyl 2-amino-4-(1,1-difluoroethyl)benzoate
CID 143307075
methyl 2-[(2,5-dimethylphenyl)sulfonyl-methylamino]benzoate
CID 78830595
methyl 5-methyl-2-(2,2,2-trifluoroethylsulfamoylamino)benzoate
CID 114811459
methyl 2-chloro-4-ethylsulfonyl-3-(2-oxopropoxy)benzoate
CID 22340631
methyl 2-(1-ethoxyethenyl)-5-methylbenzoate
CID 90195733

Frequently Asked Questions

What is the IUPAC name of methyl 2-[acetyl-(2-ethylsulfonyl-4-methylbenzoyl)amino]-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoate?
The IUPAC name of methyl 2-[acetyl-(2-ethylsulfonyl-4-methylbenzoyl)amino]-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoate (CID 134509855) is methyl 2-[acetyl-(2-ethylsulfonyl-4-methylbenzoyl)amino]-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoate.
What is the SMILES notation for methyl 2-[acetyl-(2-ethylsulfonyl-4-methylbenzoyl)amino]-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoate?
The canonical SMILES for methyl 2-[acetyl-(2-ethylsulfonyl-4-methylbenzoyl)amino]-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoate is CCS(=O)(=O)c1cc(C)ccc1C(=O)N(C(C)=O)c1ccc(C(F)(C(F)(F)F)C(F)(F)F)cc1C(=O)OC.
What is the InChIKey of methyl 2-[acetyl-(2-ethylsulfonyl-4-methylbenzoyl)amino]-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoate?
The InChIKey is CZPOIQARSUCEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F7NO6S/c1-5-38(35,36)18-10-12(2)6-8-15(18)19(33)31(13(3)32)17-9-7-14(11-16(17)20(34)37-4)21(24,22(25,26)27)23(28,29)30/h6-11H,5H2,1-4H3.
What are the key properties of methyl 2-[acetyl-(2-ethylsulfonyl-4-methylbenzoyl)amino]-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoate?
methyl 2-[acetyl-(2-ethylsulfonyl-4-methylbenzoyl)amino]-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoate has a molecular weight of 571.47 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[acetyl-(2-ethylsulfonyl-4-methylbenzoyl)amino]-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoate is sourced from PubChem (CID 134509855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).