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

C22H17ClF7NO6S — CID 167097286

IUPACmethyl 2-[acetyl-(4-chloro-2-ethylsulfonylbenzoyl)amino]-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoate
SMILESCCS(=O)(=O)c1cc(Cl)ccc1C(=O)N(C(C)=O)c1ccc(C(F)(C(F)(F)F)C(F)(F)F)cc1C(=O)OC
InChIInChI=1S/C22H17ClF7NO6S/c1-4-38(35,36)17-10-13(23)6-7-14(17)18(33)31(11(2)32)16-8-5-12(9-15(16)19(34)37-3)20(24,21(25,26)27)22(28,29)30/h5-10H,4H2,1-3H3
InChIKeyPQHWWZIGFNSPLV-UHFFFAOYSA-N
MW591.89 g/mol
LogP5.40
Rot. Bonds6

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

methyl 2-[acetyl-(4-chloro-2-ethylsulfonylbenzoyl)amino]-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoate (PubChem CID 167097286) has the molecular formula C22H17ClF7NO6S and a molecular weight of 591.89 g/mol. Its IUPAC name is methyl 2-[acetyl-(4-chloro-2-ethylsulfonylbenzoyl)amino]-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 2-[acetyl-(4-chloro-2-ethylsulfonylbenzoyl)amino]-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoate
PubChem CID167097286
Molecular FormulaC22H17ClF7NO6S
Molecular Weight591.89 g/mol
Exact Mass591.04
IUPAC Namemethyl 2-[acetyl-(4-chloro-2-ethylsulfonylbenzoyl)amino]-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoate
SMILESCCS(=O)(=O)c1cc(Cl)ccc1C(=O)N(C(C)=O)c1ccc(C(F)(C(F)(F)F)C(F)(F)F)cc1C(=O)OC
InChIInChI=1S/C22H17ClF7NO6S/c1-4-38(35,36)17-10-13(23)6-7-14(17)18(33)31(11(2)32)16-8-5-12(9-15(16)19(34)37-3)20(24,21(25,26)27)22(28,29)30/h5-10H,4H2,1-3H3
InChIKeyPQHWWZIGFNSPLV-UHFFFAOYSA-N
XLogP5.40
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.89
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

methyl 2-[acetyl-(2-ethylsulfonyl-4-methylbenzoyl)amino]-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoate
CID 134509855
methyl 2-[acetyl-[2-ethylsulfonyl-4-(trifluoromethyl)benzoyl]amino]-5-(trifluoromethyl)benzoate
CID 167097312
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-chloro-4-ethylsulfonyl-3-(2-oxopropoxy)benzoate
CID 22340631
methyl 4-chloro-2-(ethylsulfonylmethylamino)benzoate
CID 57198531
methyl 5-chloro-2-methylsulfonylbenzoate
CID 66877882
methyl 4-chloro-2-(ethylsulfonylamino)benzoate
CID 18350465
methyl 4-chloro-2-[[2-(dimethylamino)-2-oxoethyl]-methylsulfamoyl]benzoate
CID 51107275
ethane;methyl 2-amino-4-(1,1-difluoroethyl)benzoate
CID 143307075
methyl 2-butoxy-4-chlorobenzoate
CID 78846722
methyl 4-chloro-2-[[4-(trifluoromethyl)benzoyl]amino]benzoate
CID 2440555
methyl 4-[(2-chloro-5-ethylsulfonylpyrimidin-4-yl)amino]-2-fluorobenzoate
CID 176913369

Frequently Asked Questions

What is the IUPAC name of methyl 2-[acetyl-(4-chloro-2-ethylsulfonylbenzoyl)amino]-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoate?
The IUPAC name of methyl 2-[acetyl-(4-chloro-2-ethylsulfonylbenzoyl)amino]-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoate (CID 167097286) is methyl 2-[acetyl-(4-chloro-2-ethylsulfonylbenzoyl)amino]-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoate.
What is the SMILES notation for methyl 2-[acetyl-(4-chloro-2-ethylsulfonylbenzoyl)amino]-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoate?
The canonical SMILES for methyl 2-[acetyl-(4-chloro-2-ethylsulfonylbenzoyl)amino]-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoate is CCS(=O)(=O)c1cc(Cl)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-(4-chloro-2-ethylsulfonylbenzoyl)amino]-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoate?
The InChIKey is PQHWWZIGFNSPLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF7NO6S/c1-4-38(35,36)17-10-13(23)6-7-14(17)18(33)31(11(2)32)16-8-5-12(9-15(16)19(34)37-3)20(24,21(25,26)27)22(28,29)30/h5-10H,4H2,1-3H3.
What are the key properties of methyl 2-[acetyl-(4-chloro-2-ethylsulfonylbenzoyl)amino]-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoate?
methyl 2-[acetyl-(4-chloro-2-ethylsulfonylbenzoyl)amino]-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoate has a molecular weight of 591.89 g/mol, XLogP of 5.40, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[acetyl-(4-chloro-2-ethylsulfonylbenzoyl)amino]-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoate is sourced from PubChem (CID 167097286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).