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

C45H39F14NO7S2 — CID 161438696

IUPACmethyl 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
SMILESCCSc1cc(C)ccc1C(=O)Cc1ccc(C(F)(C(F)(F)F)C(F)(F)F)cc1C(=O)OC.CCSc1cc(C)ccc1C(=O)N(C(C)=O)c1ccc(C(F)(C(F)(F)F)C(F)(F)F)cc1C(=O)OC
InChIInChI=1S/C23H20F7NO4S.C22H19F7O3S/c1-5-36-18-10-12(2)6-8-15(18)19(33)31(13(3)32)17-9-7-14(11-16(17)20(34)35-4)21(24,22(25,26)27)23(28,29)30;1-4-33-18-9-12(2)5-8-15(18)17(30)10-13-6-7-14(11-16(13)19(31)32-3)20(23,21(24,25)26)22(27,28)29/h6-11H,5H2,1-4H3;5-9,11H,4,10H2,1-3H3
InChIKeyVYZGDLDZPNSSRF-UHFFFAOYSA-N
MW1035.91 g/mol
LogP12.98
Rot. Bonds13

About 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

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 (PubChem CID 161438696) has the molecular formula C45H39F14NO7S2 and a molecular weight of 1035.91 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID161438696
Molecular FormulaC45H39F14NO7S2
Molecular Weight1035.91 g/mol
Exact Mass1035.19
IUPAC Namemethyl 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
SMILESCCSc1cc(C)ccc1C(=O)Cc1ccc(C(F)(C(F)(F)F)C(F)(F)F)cc1C(=O)OC.CCSc1cc(C)ccc1C(=O)N(C(C)=O)c1ccc(C(F)(C(F)(F)F)C(F)(F)F)cc1C(=O)OC
InChIInChI=1S/C23H20F7NO4S.C22H19F7O3S/c1-5-36-18-10-12(2)6-8-15(18)19(33)31(13(3)32)17-9-7-14(11-16(17)20(34)35-4)21(24,22(25,26)27)23(28,29)30;1-4-33-18-9-12(2)5-8-15(18)17(30)10-13-6-7-14(11-16(13)19(31)32-3)20(23,21(24,25)26)22(27,28)29/h6-11H,5H2,1-4H3;5-9,11H,4,10H2,1-3H3
InChIKeyVYZGDLDZPNSSRF-UHFFFAOYSA-N
XLogP12.98
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001035.91
LogP ≤ 512.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 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 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-methylsulfanyl-4-(trifluoromethyl)benzoyl]amino]-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoate
CID 167097298
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
ethyl 2-ethylsulfanyl-4-(trifluoromethyl)benzoate
CID 91876377
methyl 4-ethyl-2-ethylsulfanylbenzoate
CID 91876490
2-ethylsulfanyl-N-(5-methyl-2-pyridinyl)-4-(trifluoromethyl)benzamide
CID 118535345
2-ethylsulfanyl-N-methyl-4-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]benzamide
CID 118035681
methyl 2-ethoxycarbothioylsulfanyl-4-methylbenzoate
CID 58316390
methyl 2-ethyl-5-methylsulfanylbenzoate
CID 91880894
ethyl 2-ethylsulfanyl-4-fluorobenzoate
CID 91875883
methyl 2-(2-aminopropyl)-5-methylbenzoate
CID 91392427

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCSc1cc(C)ccc1C(=O)Cc1ccc(C(F)(C(F)(F)F)C(F)(F)F)cc1C(=O)OC.CCSc1cc(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-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?
The InChIKey is VYZGDLDZPNSSRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F7NO4S.C22H19F7O3S/c1-5-36-18-10-12(2)6-8-15(18)19(33)31(13(3)32)17-9-7-14(11-16(17)20(34)35-4)21(24,22(25,26)27)23(28,29)30;1-4-33-18-9-12(2)5-8-15(18)17(30)10-13-6-7-14(11-16(13)19(31)32-3)20(23,21(24,25)26)22(27,28)29/h6-11H,5H2,1-4H3;5-9,11H,4,10H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 1035.91 g/mol, XLogP of 12.98, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161438696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).