3-benzamido-N-[2-[dibromo(1,1,2,2,3,3,3-heptafluoropropyl)-λ4-sulfanyl]phenyl]benzamide

C23H15Br2F7N2O2S — CID 140519952

IUPAC3-benzamido-N-[2-[dibromo(1,1,2,2,3,3,3-heptafluoropropyl)-λ4-sulfanyl]phenyl]benzamide
SMILESO=C(Nc1cccc(C(=O)Nc2ccccc2S(Br)(Br)C(F)(F)C(F)(F)C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C23H15Br2F7N2O2S/c24-37(25,23(31,32)21(26,27)22(28,29)30)18-12-5-4-11-17(18)34-20(36)15-9-6-10-16(13-15)33-19(35)14-7-2-1-3-8-14/h1-13H,(H,33,35)(H,34,36)
InChIKeyXAKLQCOGNUSOGY-UHFFFAOYSA-N
MW676.25 g/mol
LogP8.76
Rot. Bonds7

About 3-benzamido-N-[2-[dibromo(1,1,2,2,3,3,3-heptafluoropropyl)-λ4-sulfanyl]phenyl]benzamide

3-benzamido-N-[2-[dibromo(1,1,2,2,3,3,3-heptafluoropropyl)-λ4-sulfanyl]phenyl]benzamide (PubChem CID 140519952) has the molecular formula C23H15Br2F7N2O2S and a molecular weight of 676.25 g/mol. Its IUPAC name is 3-benzamido-N-[2-[dibromo(1,1,2,2,3,3,3-heptafluoropropyl)-λ4-sulfanyl]phenyl]benzamide.

Molecular Properties

Compound Name3-benzamido-N-[2-[dibromo(1,1,2,2,3,3,3-heptafluoropropyl)-λ4-sulfanyl]phenyl]benzamide
PubChem CID140519952
Molecular FormulaC23H15Br2F7N2O2S
Molecular Weight676.25 g/mol
Exact Mass673.91
IUPAC Name3-benzamido-N-[2-[dibromo(1,1,2,2,3,3,3-heptafluoropropyl)-λ4-sulfanyl]phenyl]benzamide
SMILESO=C(Nc1cccc(C(=O)Nc2ccccc2S(Br)(Br)C(F)(F)C(F)(F)C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C23H15Br2F7N2O2S/c24-37(25,23(31,32)21(26,27)22(28,29)30)18-12-5-4-11-17(18)34-20(36)15-9-6-10-16(13-15)33-19(35)14-7-2-1-3-8-14/h1-13H,(H,33,35)(H,34,36)
InChIKeyXAKLQCOGNUSOGY-UHFFFAOYSA-N
XLogP8.76
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.25
LogP ≤ 58.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[bromo-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-(1,1,2,2,2-pentafluoroethyl)-λ4-sulfanyl]phenyl]-3-(methylamino)benzamide
CID 140535149
3-benzamido-N-(3-bromophenyl)benzamide
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N-[3-(trifluoromethylsulfonyl)phenyl]benzamide
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CID 86656563
5-benzamido-1-N,3-N-bis(3-iodophenyl)benzene-1,3-dicarboxamide
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CID 17340966
N-[3-[(2-benzamidophenyl)carbamoyl]phenyl]furan-2-carboxamide
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3-[[4-(2,2-dimethylpropanoyl)benzoyl]amino]benzoic acid
CID 18949195
2-[(3-bromobenzoyl)amino]-N-phenylbenzamide
CID 54790950

Frequently Asked Questions

What is the IUPAC name of 3-benzamido-N-[2-[dibromo(1,1,2,2,3,3,3-heptafluoropropyl)-λ4-sulfanyl]phenyl]benzamide?
The IUPAC name of 3-benzamido-N-[2-[dibromo(1,1,2,2,3,3,3-heptafluoropropyl)-λ4-sulfanyl]phenyl]benzamide (CID 140519952) is 3-benzamido-N-[2-[dibromo(1,1,2,2,3,3,3-heptafluoropropyl)-λ4-sulfanyl]phenyl]benzamide.
What is the SMILES notation for 3-benzamido-N-[2-[dibromo(1,1,2,2,3,3,3-heptafluoropropyl)-λ4-sulfanyl]phenyl]benzamide?
The canonical SMILES for 3-benzamido-N-[2-[dibromo(1,1,2,2,3,3,3-heptafluoropropyl)-λ4-sulfanyl]phenyl]benzamide is O=C(Nc1cccc(C(=O)Nc2ccccc2S(Br)(Br)C(F)(F)C(F)(F)C(F)(F)F)c1)c1ccccc1.
What is the InChIKey of 3-benzamido-N-[2-[dibromo(1,1,2,2,3,3,3-heptafluoropropyl)-λ4-sulfanyl]phenyl]benzamide?
The InChIKey is XAKLQCOGNUSOGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15Br2F7N2O2S/c24-37(25,23(31,32)21(26,27)22(28,29)30)18-12-5-4-11-17(18)34-20(36)15-9-6-10-16(13-15)33-19(35)14-7-2-1-3-8-14/h1-13H,(H,33,35)(H,34,36).
What are the key properties of 3-benzamido-N-[2-[dibromo(1,1,2,2,3,3,3-heptafluoropropyl)-λ4-sulfanyl]phenyl]benzamide?
3-benzamido-N-[2-[dibromo(1,1,2,2,3,3,3-heptafluoropropyl)-λ4-sulfanyl]phenyl]benzamide has a molecular weight of 676.25 g/mol, XLogP of 8.76, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzamido-N-[2-[dibromo(1,1,2,2,3,3,3-heptafluoropropyl)-λ4-sulfanyl]phenyl]benzamide is sourced from PubChem (CID 140519952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).