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

C23H22Br2F6N2O2S — CID 11693180

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

3-bromo-1-N-[4-(1-bromo-1,1,2,3,3,3-hexafluoropropan-2-yl)-2-methylphenyl]-2-N-[(2S)-1-ethylsulfanylpropan-2-yl]benzene-1,2-dicarboxamide (PubChem CID 11693180) has the molecular formula C23H22Br2F6N2O2S and a molecular weight of 664.30 g/mol. Its IUPAC name is 3-bromo-1-N-[4-(1-bromo-1,1,2,3,3,3-hexafluoropropan-2-yl)-2-methylphenyl]-2-N-[(2S)-1-ethylsulfanylpropan-2-yl]benzene-1,2-dicarboxamide.

Molecular Properties

• Compound Name: 3-bromo-1-N-[4-(1-bromo-1,1,2,3,3,3-hexafluoropropan-2-yl)-2-methylphenyl]-2-N-[(2S)-1-ethylsulfanylpropan-2-yl]benzene-1,2-dicarboxamide
• PubChem CID: 11693180
• Molecular Formula: C23H22Br2F6N2O2S
• Molecular Weight: 664.30 g/mol
• Exact Mass: 661.97
• IUPAC Name: 3-bromo-1-N-[4-(1-bromo-1,1,2,3,3,3-hexafluoropropan-2-yl)-2-methylphenyl]-2-N-[(2S)-1-ethylsulfanylpropan-2-yl]benzene-1,2-dicarboxamide
• SMILES: CCSC[C@H](C)NC(=O)c1c(Br)cccc1C(=O)Nc1ccc(C(F)(C(F)(F)F)C(F)(F)Br)cc1C
• InChI: InChI=1S/C23H22Br2F6N2O2S/c1-4-36-11-13(3)32-20(35)18-15(6-5-7-16(18)24)19(34)33-17-9-8-14(10-12(17)2)21(26,22(25,27)28)23(29,30)31/h5-10,13H,4,11H2,1-3H3,(H,32,35)(H,33,34)/t13-,21?/m0/s1
• InChIKey: ZRHCXGLARRMVCE-JRTLGTJJSA-N
• XLogP: 7.60
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.30
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-N-[4-(1-bromo-1,1,2,3,3,3-hexafluoropropan-2-yl)-2-methylphenyl]-2-N-[(2S)-1-ethylsulfanylpropan-2-yl]benzene-1,2-dicarboxamide?

The IUPAC name of 3-bromo-1-N-[4-(1-bromo-1,1,2,3,3,3-hexafluoropropan-2-yl)-2-methylphenyl]-2-N-[(2S)-1-ethylsulfanylpropan-2-yl]benzene-1,2-dicarboxamide (CID 11693180) is 3-bromo-1-N-[4-(1-bromo-1,1,2,3,3,3-hexafluoropropan-2-yl)-2-methylphenyl]-2-N-[(2S)-1-ethylsulfanylpropan-2-yl]benzene-1,2-dicarboxamide.

What is the SMILES notation for 3-bromo-1-N-[4-(1-bromo-1,1,2,3,3,3-hexafluoropropan-2-yl)-2-methylphenyl]-2-N-[(2S)-1-ethylsulfanylpropan-2-yl]benzene-1,2-dicarboxamide?

The canonical SMILES for 3-bromo-1-N-[4-(1-bromo-1,1,2,3,3,3-hexafluoropropan-2-yl)-2-methylphenyl]-2-N-[(2S)-1-ethylsulfanylpropan-2-yl]benzene-1,2-dicarboxamide is CCSC[C@H](C)NC(=O)c1c(Br)cccc1C(=O)Nc1ccc(C(F)(C(F)(F)F)C(F)(F)Br)cc1C.

What is the InChIKey of 3-bromo-1-N-[4-(1-bromo-1,1,2,3,3,3-hexafluoropropan-2-yl)-2-methylphenyl]-2-N-[(2S)-1-ethylsulfanylpropan-2-yl]benzene-1,2-dicarboxamide?

The InChIKey is ZRHCXGLARRMVCE-JRTLGTJJSA-N. The full InChI is InChI=1S/C23H22Br2F6N2O2S/c1-4-36-11-13(3)32-20(35)18-15(6-5-7-16(18)24)19(34)33-17-9-8-14(10-12(17)2)21(26,22(25,27)28)23(29,30)31/h5-10,13H,4,11H2,1-3H3,(H,32,35)(H,33,34)/t13-,21?/m0/s1.

What are the key properties of 3-bromo-1-N-[4-(1-bromo-1,1,2,3,3,3-hexafluoropropan-2-yl)-2-methylphenyl]-2-N-[(2S)-1-ethylsulfanylpropan-2-yl]benzene-1,2-dicarboxamide?

3-bromo-1-N-[4-(1-bromo-1,1,2,3,3,3-hexafluoropropan-2-yl)-2-methylphenyl]-2-N-[(2S)-1-ethylsulfanylpropan-2-yl]benzene-1,2-dicarboxamide has a molecular weight of 664.30 g/mol, XLogP of 7.60, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-1-N-[4-(1-bromo-1,1,2,3,3,3-hexafluoropropan-2-yl)-2-methylphenyl]-2-N-[(2S)-1-ethylsulfanylpropan-2-yl]benzene-1,2-dicarboxamide is sourced from PubChem (CID 11693180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).