3-[N-benzoyl-2-[bromo-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-(trifluoromethyl)-λ4-sulfanyl]anilino]benzamide

C24H15BrF10N2O2S — CID 142693261

IUPAC3-[N-benzoyl-2-[bromo-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-(trifluoromethyl)-λ4-sulfanyl]anilino]benzamide
SMILESNC(=O)c1cccc(N(C(=O)c2ccccc2)c2ccccc2S(Br)(C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F)c1
InChIInChI=1S/C24H15BrF10N2O2S/c25-40(24(33,34)35,21(26,22(27,28)29)23(30,31)32)18-12-5-4-11-17(18)37(20(39)14-7-2-1-3-8-14)16-10-6-9-15(13-16)19(36)38/h1-13H,(H2,36,38)
InChIKeyUDIPVNDGIJSDHJ-UHFFFAOYSA-N
MW665.35 g/mol
LogP8.55
Rot. Bonds6

About 3-[N-benzoyl-2-[bromo-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-(trifluoromethyl)-λ4-sulfanyl]anilino]benzamide

3-[N-benzoyl-2-[bromo-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-(trifluoromethyl)-λ4-sulfanyl]anilino]benzamide (PubChem CID 142693261) has the molecular formula C24H15BrF10N2O2S and a molecular weight of 665.35 g/mol. Its IUPAC name is 3-[N-benzoyl-2-[bromo-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-(trifluoromethyl)-λ4-sulfanyl]anilino]benzamide.

Molecular Properties

Compound Name3-[N-benzoyl-2-[bromo-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-(trifluoromethyl)-λ4-sulfanyl]anilino]benzamide
PubChem CID142693261
Molecular FormulaC24H15BrF10N2O2S
Molecular Weight665.35 g/mol
Exact Mass663.99
IUPAC Name3-[N-benzoyl-2-[bromo-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-(trifluoromethyl)-λ4-sulfanyl]anilino]benzamide
SMILESNC(=O)c1cccc(N(C(=O)c2ccccc2)c2ccccc2S(Br)(C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F)c1
InChIInChI=1S/C24H15BrF10N2O2S/c25-40(24(33,34)35,21(26,22(27,28)29)23(30,31)32)18-12-5-4-11-17(18)37(20(39)14-7-2-1-3-8-14)16-10-6-9-15(13-16)19(36)38/h1-13H,(H2,36,38)
InChIKeyUDIPVNDGIJSDHJ-UHFFFAOYSA-N
XLogP8.55
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.35
LogP ≤ 58.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[N-benzoyl-2-[bromo-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-(trifluoromethyl)-λ4-sulfanyl]anilino]benzamide?
The IUPAC name of 3-[N-benzoyl-2-[bromo-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-(trifluoromethyl)-λ4-sulfanyl]anilino]benzamide (CID 142693261) is 3-[N-benzoyl-2-[bromo-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-(trifluoromethyl)-λ4-sulfanyl]anilino]benzamide.
What is the SMILES notation for 3-[N-benzoyl-2-[bromo-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-(trifluoromethyl)-λ4-sulfanyl]anilino]benzamide?
The canonical SMILES for 3-[N-benzoyl-2-[bromo-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-(trifluoromethyl)-λ4-sulfanyl]anilino]benzamide is NC(=O)c1cccc(N(C(=O)c2ccccc2)c2ccccc2S(Br)(C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F)c1.
What is the InChIKey of 3-[N-benzoyl-2-[bromo-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-(trifluoromethyl)-λ4-sulfanyl]anilino]benzamide?
The InChIKey is UDIPVNDGIJSDHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15BrF10N2O2S/c25-40(24(33,34)35,21(26,22(27,28)29)23(30,31)32)18-12-5-4-11-17(18)37(20(39)14-7-2-1-3-8-14)16-10-6-9-15(13-16)19(36)38/h1-13H,(H2,36,38).
What are the key properties of 3-[N-benzoyl-2-[bromo-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-(trifluoromethyl)-λ4-sulfanyl]anilino]benzamide?
3-[N-benzoyl-2-[bromo-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-(trifluoromethyl)-λ4-sulfanyl]anilino]benzamide has a molecular weight of 665.35 g/mol, XLogP of 8.55, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-benzoyl-2-[bromo-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-(trifluoromethyl)-λ4-sulfanyl]anilino]benzamide is sourced from PubChem (CID 142693261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).