3-chloro-1-N-[2-chloro-4-(1,1,1,2,3,3-hexafluoropropan-2-yl)phenyl]-2-N-[(2S)-1-ethylsulfanylpropan-2-yl]benzene-1,2-dicarboxamide

C22H20Cl2F6N2O2S — CID 11534189

IUPAC3-chloro-1-N-[2-chloro-4-(1,1,1,2,3,3-hexafluoropropan-2-yl)phenyl]-2-N-[(2S)-1-ethylsulfanylpropan-2-yl]benzene-1,2-dicarboxamide
SMILESCCSC[C@H](C)NC(=O)c1c(Cl)cccc1C(=O)Nc1ccc(C(F)(C(F)F)C(F)(F)F)cc1Cl
InChIInChI=1S/C22H20Cl2F6N2O2S/c1-3-35-10-11(2)31-19(34)17-13(5-4-6-14(17)23)18(33)32-16-8-7-12(9-15(16)24)21(27,20(25)26)22(28,29)30/h4-9,11,20H,3,10H2,1-2H3,(H,31,34)(H,32,33)/t11-,21?/m0/s1
InChIKeyWSXJCPPHZWIUPV-QHIQZGGMSA-N
MW561.38 g/mol
LogP7.11
Rot. Bonds9

About 3-chloro-1-N-[2-chloro-4-(1,1,1,2,3,3-hexafluoropropan-2-yl)phenyl]-2-N-[(2S)-1-ethylsulfanylpropan-2-yl]benzene-1,2-dicarboxamide

3-chloro-1-N-[2-chloro-4-(1,1,1,2,3,3-hexafluoropropan-2-yl)phenyl]-2-N-[(2S)-1-ethylsulfanylpropan-2-yl]benzene-1,2-dicarboxamide (PubChem CID 11534189) has the molecular formula C22H20Cl2F6N2O2S and a molecular weight of 561.38 g/mol. Its IUPAC name is 3-chloro-1-N-[2-chloro-4-(1,1,1,2,3,3-hexafluoropropan-2-yl)phenyl]-2-N-[(2S)-1-ethylsulfanylpropan-2-yl]benzene-1,2-dicarboxamide.

Molecular Properties

Compound Name3-chloro-1-N-[2-chloro-4-(1,1,1,2,3,3-hexafluoropropan-2-yl)phenyl]-2-N-[(2S)-1-ethylsulfanylpropan-2-yl]benzene-1,2-dicarboxamide
PubChem CID11534189
Molecular FormulaC22H20Cl2F6N2O2S
Molecular Weight561.38 g/mol
Exact Mass560.05
IUPAC Name3-chloro-1-N-[2-chloro-4-(1,1,1,2,3,3-hexafluoropropan-2-yl)phenyl]-2-N-[(2S)-1-ethylsulfanylpropan-2-yl]benzene-1,2-dicarboxamide
SMILESCCSC[C@H](C)NC(=O)c1c(Cl)cccc1C(=O)Nc1ccc(C(F)(C(F)F)C(F)(F)F)cc1Cl
InChIInChI=1S/C22H20Cl2F6N2O2S/c1-3-35-10-11(2)31-19(34)17-13(5-4-6-14(17)23)18(33)32-16-8-7-12(9-15(16)24)21(27,20(25)26)22(28,29)30/h4-9,11,20H,3,10H2,1-2H3,(H,31,34)(H,32,33)/t11-,21?/m0/s1
InChIKeyWSXJCPPHZWIUPV-QHIQZGGMSA-N
XLogP7.11
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.38
LogP ≤ 57.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-chloro-1-N-[2-chloro-4-(1,1,1,2,3,3-hexafluoropropan-2-yl)phenyl]-2-N-[(2S)-1-ethylsulfanylpropan-2-yl]benzene-1,2-dicarboxamide with MolForge

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Related Compounds

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CID 11693180
3-chloro-2-(1-methylsulfanylpropan-2-ylcarbamoyl)benzoic acid
CID 66722740
2-N-[(2S)-1-ethylsulfanylpropan-2-yl]-3-methyl-1-N-[2-methyl-6-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-3-pyridinyl]benzene-1,2-dicarboxamide
CID 143230255
N-(1-ethylsulfanylpropan-2-yl)-2,3-difluorobenzamide
CID 115662280
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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
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Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-N-[2-chloro-4-(1,1,1,2,3,3-hexafluoropropan-2-yl)phenyl]-2-N-[(2S)-1-ethylsulfanylpropan-2-yl]benzene-1,2-dicarboxamide?
The IUPAC name of 3-chloro-1-N-[2-chloro-4-(1,1,1,2,3,3-hexafluoropropan-2-yl)phenyl]-2-N-[(2S)-1-ethylsulfanylpropan-2-yl]benzene-1,2-dicarboxamide (CID 11534189) is 3-chloro-1-N-[2-chloro-4-(1,1,1,2,3,3-hexafluoropropan-2-yl)phenyl]-2-N-[(2S)-1-ethylsulfanylpropan-2-yl]benzene-1,2-dicarboxamide.
What is the SMILES notation for 3-chloro-1-N-[2-chloro-4-(1,1,1,2,3,3-hexafluoropropan-2-yl)phenyl]-2-N-[(2S)-1-ethylsulfanylpropan-2-yl]benzene-1,2-dicarboxamide?
The canonical SMILES for 3-chloro-1-N-[2-chloro-4-(1,1,1,2,3,3-hexafluoropropan-2-yl)phenyl]-2-N-[(2S)-1-ethylsulfanylpropan-2-yl]benzene-1,2-dicarboxamide is CCSC[C@H](C)NC(=O)c1c(Cl)cccc1C(=O)Nc1ccc(C(F)(C(F)F)C(F)(F)F)cc1Cl.
What is the InChIKey of 3-chloro-1-N-[2-chloro-4-(1,1,1,2,3,3-hexafluoropropan-2-yl)phenyl]-2-N-[(2S)-1-ethylsulfanylpropan-2-yl]benzene-1,2-dicarboxamide?
The InChIKey is WSXJCPPHZWIUPV-QHIQZGGMSA-N. The full InChI is InChI=1S/C22H20Cl2F6N2O2S/c1-3-35-10-11(2)31-19(34)17-13(5-4-6-14(17)23)18(33)32-16-8-7-12(9-15(16)24)21(27,20(25)26)22(28,29)30/h4-9,11,20H,3,10H2,1-2H3,(H,31,34)(H,32,33)/t11-,21?/m0/s1.
What are the key properties of 3-chloro-1-N-[2-chloro-4-(1,1,1,2,3,3-hexafluoropropan-2-yl)phenyl]-2-N-[(2S)-1-ethylsulfanylpropan-2-yl]benzene-1,2-dicarboxamide?
3-chloro-1-N-[2-chloro-4-(1,1,1,2,3,3-hexafluoropropan-2-yl)phenyl]-2-N-[(2S)-1-ethylsulfanylpropan-2-yl]benzene-1,2-dicarboxamide has a molecular weight of 561.38 g/mol, XLogP of 7.11, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-N-[2-chloro-4-(1,1,1,2,3,3-hexafluoropropan-2-yl)phenyl]-2-N-[(2S)-1-ethylsulfanylpropan-2-yl]benzene-1,2-dicarboxamide is sourced from PubChem (CID 11534189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).