3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-2-N-(1-methylsulfonylpropan-2-yl)benzene-1,2-dicarboxamide

C22H21F7N2O4S — CID 87392755

IUPAC3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-2-N-(1-methylsulfonylpropan-2-yl)benzene-1,2-dicarboxamide
SMILESCc1cc(C(F)(C(F)(F)F)C(F)(F)F)ccc1-c1cccc(C(N)=O)c1C(=O)NC(C)CS(C)(=O)=O
InChIInChI=1S/C22H21F7N2O4S/c1-11-9-13(20(23,21(24,25)26)22(27,28)29)7-8-14(11)15-5-4-6-16(18(30)32)17(15)19(33)31-12(2)10-36(3,34)35/h4-9,12H,10H2,1-3H3,(H2,30,32)(H,31,33)
InChIKeyLHVKEQUYTFDJRA-UHFFFAOYSA-N
MW542.47 g/mol
LogP4.21
Rot. Bonds7

About 3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-2-N-(1-methylsulfonylpropan-2-yl)benzene-1,2-dicarboxamide

3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-2-N-(1-methylsulfonylpropan-2-yl)benzene-1,2-dicarboxamide (PubChem CID 87392755) has the molecular formula C22H21F7N2O4S and a molecular weight of 542.47 g/mol. Its IUPAC name is 3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-2-N-(1-methylsulfonylpropan-2-yl)benzene-1,2-dicarboxamide.

Molecular Properties

Compound Name3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-2-N-(1-methylsulfonylpropan-2-yl)benzene-1,2-dicarboxamide
PubChem CID87392755
Molecular FormulaC22H21F7N2O4S
Molecular Weight542.47 g/mol
Exact Mass542.11
IUPAC Name3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-2-N-(1-methylsulfonylpropan-2-yl)benzene-1,2-dicarboxamide
SMILESCc1cc(C(F)(C(F)(F)F)C(F)(F)F)ccc1-c1cccc(C(N)=O)c1C(=O)NC(C)CS(C)(=O)=O
InChIInChI=1S/C22H21F7N2O4S/c1-11-9-13(20(23,21(24,25)26)22(27,28)29)7-8-14(11)15-5-4-6-16(18(30)32)17(15)19(33)31-12(2)10-36(3,34)35/h4-9,12H,10H2,1-3H3,(H2,30,32)(H,31,33)
InChIKeyLHVKEQUYTFDJRA-UHFFFAOYSA-N
XLogP4.21
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.47
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-2-N-(1-methylsulfonylpropan-2-yl)benzene-1,2-dicarboxamide?
The IUPAC name of 3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-2-N-(1-methylsulfonylpropan-2-yl)benzene-1,2-dicarboxamide (CID 87392755) is 3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-2-N-(1-methylsulfonylpropan-2-yl)benzene-1,2-dicarboxamide.
What is the SMILES notation for 3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-2-N-(1-methylsulfonylpropan-2-yl)benzene-1,2-dicarboxamide?
The canonical SMILES for 3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-2-N-(1-methylsulfonylpropan-2-yl)benzene-1,2-dicarboxamide is Cc1cc(C(F)(C(F)(F)F)C(F)(F)F)ccc1-c1cccc(C(N)=O)c1C(=O)NC(C)CS(C)(=O)=O.
What is the InChIKey of 3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-2-N-(1-methylsulfonylpropan-2-yl)benzene-1,2-dicarboxamide?
The InChIKey is LHVKEQUYTFDJRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F7N2O4S/c1-11-9-13(20(23,21(24,25)26)22(27,28)29)7-8-14(11)15-5-4-6-16(18(30)32)17(15)19(33)31-12(2)10-36(3,34)35/h4-9,12H,10H2,1-3H3,(H2,30,32)(H,31,33).
What are the key properties of 3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-2-N-(1-methylsulfonylpropan-2-yl)benzene-1,2-dicarboxamide?
3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-2-N-(1-methylsulfonylpropan-2-yl)benzene-1,2-dicarboxamide has a molecular weight of 542.47 g/mol, XLogP of 4.21, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-2-N-(1-methylsulfonylpropan-2-yl)benzene-1,2-dicarboxamide is sourced from PubChem (CID 87392755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).