1-N-[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-3-(2-methyl-1-methylsulfonylpropan-2-yl)benzene-1,2-dicarboxamide

C23H23F7N2O4S — CID 141271628

IUPAC1-N-[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-3-(2-methyl-1-methylsulfonylpropan-2-yl)benzene-1,2-dicarboxamide
SMILESCc1ccc(C(F)(C(F)(F)F)C(F)(F)F)cc1NC(=O)c1cccc(C(C)(C)CS(C)(=O)=O)c1C(N)=O
InChIInChI=1S/C23H23F7N2O4S/c1-12-8-9-13(21(24,22(25,26)27)23(28,29)30)10-16(12)32-19(34)14-6-5-7-15(17(14)18(31)33)20(2,3)11-37(4,35)36/h5-10H,11H2,1-4H3,(H2,31,33)(H,32,34)
InChIKeyQVKHZYMGWQSIJL-UHFFFAOYSA-N
MW556.50 g/mol
LogP4.96
Rot. Bonds7

About 1-N-[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-3-(2-methyl-1-methylsulfonylpropan-2-yl)benzene-1,2-dicarboxamide

1-N-[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-3-(2-methyl-1-methylsulfonylpropan-2-yl)benzene-1,2-dicarboxamide (PubChem CID 141271628) has the molecular formula C23H23F7N2O4S and a molecular weight of 556.50 g/mol. Its IUPAC name is 1-N-[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-3-(2-methyl-1-methylsulfonylpropan-2-yl)benzene-1,2-dicarboxamide.

Molecular Properties

Compound Name1-N-[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-3-(2-methyl-1-methylsulfonylpropan-2-yl)benzene-1,2-dicarboxamide
PubChem CID141271628
Molecular FormulaC23H23F7N2O4S
Molecular Weight556.50 g/mol
Exact Mass556.13
IUPAC Name1-N-[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-3-(2-methyl-1-methylsulfonylpropan-2-yl)benzene-1,2-dicarboxamide
SMILESCc1ccc(C(F)(C(F)(F)F)C(F)(F)F)cc1NC(=O)c1cccc(C(C)(C)CS(C)(=O)=O)c1C(N)=O
InChIInChI=1S/C23H23F7N2O4S/c1-12-8-9-13(21(24,22(25,26)27)23(28,29)30)10-16(12)32-19(34)14-6-5-7-15(17(14)18(31)33)20(2,3)11-37(4,35)36/h5-10H,11H2,1-4H3,(H2,31,33)(H,32,34)
InChIKeyQVKHZYMGWQSIJL-UHFFFAOYSA-N
XLogP4.96
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.50
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-methyl-1-methylsulfanylpropan-2-yl)-1-N-[2-methyl-4-(1,1,2,2,2-pentafluoroethyl)phenyl]benzene-1,2-dicarboxamide
CID 87460673
1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-3-(methylideneamino)-2-N-(1-methylsulfonylpropan-2-yl)benzene-1,2-dicarboxamide
CID 143534802
5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-[[3-iodo-2-[(2-methyl-1-methylsulfonylpropan-2-yl)carbamoyl]benzoyl]amino]benzoic acid
CID 165362497
2-N-(2-cyanopropan-2-yl)-1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-3-methylbenzene-1,2-dicarboxamide
CID 123889396
[3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]carbamoyl]-2-[(2-methyl-1-methylsulfinylpropan-2-yl)carbamoyl]phenyl] methanesulfonate
CID 58601437
tert-butyl N-[3-[[2-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]carbamoyl]-6-iodobenzoyl]amino]propyl]carbamate
CID 12054405
1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-4-iodo-3-N-(2-methyl-1-methylsulfonylpropan-2-yl)benzene-1,3-dicarboxamide
CID 53297384
3-(2,5-dichloropyrrol-1-yl)-1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-2-N-propan-2-ylbenzene-1,2-dicarboxamide
CID 10121416
1-N-[4-(2-ethoxy-1,1,1,3,3,3-hexafluoropropan-2-yl)-2-methylphenyl]-3-iodo-2-N-(2-methyl-1-methylsulfonylpropan-2-yl)benzene-1,2-dicarboxamide
CID 156768978
1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-3-iodo-2-N-(1-methylsulfinylpropan-2-yl)benzene-1,2-dicarboxamide
CID 74401022
3-iodo-1-N-(2-methyl-1-methylsulfonylpropan-2-yl)-1-N-[2-methyl-4-(1,1,2,2,2-pentafluoroethyl)phenyl]benzene-1,2-dicarboxamide
CID 87460613
1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-3-iodo-2-N-(2-methylsulfanylphenyl)benzene-1,2-dicarboxamide
CID 139940791

Frequently Asked Questions

What is the IUPAC name of 1-N-[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-3-(2-methyl-1-methylsulfonylpropan-2-yl)benzene-1,2-dicarboxamide?
The IUPAC name of 1-N-[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-3-(2-methyl-1-methylsulfonylpropan-2-yl)benzene-1,2-dicarboxamide (CID 141271628) is 1-N-[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-3-(2-methyl-1-methylsulfonylpropan-2-yl)benzene-1,2-dicarboxamide.
What is the SMILES notation for 1-N-[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-3-(2-methyl-1-methylsulfonylpropan-2-yl)benzene-1,2-dicarboxamide?
The canonical SMILES for 1-N-[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-3-(2-methyl-1-methylsulfonylpropan-2-yl)benzene-1,2-dicarboxamide is Cc1ccc(C(F)(C(F)(F)F)C(F)(F)F)cc1NC(=O)c1cccc(C(C)(C)CS(C)(=O)=O)c1C(N)=O.
What is the InChIKey of 1-N-[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-3-(2-methyl-1-methylsulfonylpropan-2-yl)benzene-1,2-dicarboxamide?
The InChIKey is QVKHZYMGWQSIJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F7N2O4S/c1-12-8-9-13(21(24,22(25,26)27)23(28,29)30)10-16(12)32-19(34)14-6-5-7-15(17(14)18(31)33)20(2,3)11-37(4,35)36/h5-10H,11H2,1-4H3,(H2,31,33)(H,32,34).
What are the key properties of 1-N-[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-3-(2-methyl-1-methylsulfonylpropan-2-yl)benzene-1,2-dicarboxamide?
1-N-[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-3-(2-methyl-1-methylsulfonylpropan-2-yl)benzene-1,2-dicarboxamide has a molecular weight of 556.50 g/mol, XLogP of 4.96, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-3-(2-methyl-1-methylsulfonylpropan-2-yl)benzene-1,2-dicarboxamide is sourced from PubChem (CID 141271628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).