6-bromo-4,5,5-trimethyl-N-(2-phenylsulfanylphenyl)bicyclo[2.1.1]hexane-1-carboxamide

C22H24BrNOS — CID 4728183

IUPAC6-bromo-4,5,5-trimethyl-N-(2-phenylsulfanylphenyl)bicyclo[2.1.1]hexane-1-carboxamide
SMILESCC12CCC(C(=O)Nc3ccccc3Sc3ccccc3)(C1Br)C2(C)C
InChIInChI=1S/C22H24BrNOS/c1-20(2)21(3)13-14-22(20,18(21)23)19(25)24-16-11-7-8-12-17(16)26-15-9-5-4-6-10-15/h4-12,18H,13-14H2,1-3H3,(H,24,25)
InChIKeyJEMSWSDFURJMSZ-UHFFFAOYSA-N
MW430.41 g/mol
LogP6.37
Rot. Bonds4

About 6-bromo-4,5,5-trimethyl-N-(2-phenylsulfanylphenyl)bicyclo[2.1.1]hexane-1-carboxamide

6-bromo-4,5,5-trimethyl-N-(2-phenylsulfanylphenyl)bicyclo[2.1.1]hexane-1-carboxamide (PubChem CID 4728183) has the molecular formula C22H24BrNOS and a molecular weight of 430.41 g/mol. Its IUPAC name is 6-bromo-4,5,5-trimethyl-N-(2-phenylsulfanylphenyl)bicyclo[2.1.1]hexane-1-carboxamide.

Molecular Properties

Compound Name6-bromo-4,5,5-trimethyl-N-(2-phenylsulfanylphenyl)bicyclo[2.1.1]hexane-1-carboxamide
PubChem CID4728183
Molecular FormulaC22H24BrNOS
Molecular Weight430.41 g/mol
Exact Mass429.08
IUPAC Name6-bromo-4,5,5-trimethyl-N-(2-phenylsulfanylphenyl)bicyclo[2.1.1]hexane-1-carboxamide
SMILESCC12CCC(C(=O)Nc3ccccc3Sc3ccccc3)(C1Br)C2(C)C
InChIInChI=1S/C22H24BrNOS/c1-20(2)21(3)13-14-22(20,18(21)23)19(25)24-16-11-7-8-12-17(16)26-15-9-5-4-6-10-15/h4-12,18H,13-14H2,1-3H3,(H,24,25)
InChIKeyJEMSWSDFURJMSZ-UHFFFAOYSA-N
XLogP6.37
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.41
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-N-[5-[(6-bromo-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carbonyl)amino]naphthalen-1-yl]-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide
CID 4861466
4,7,7-trimethyl-3-oxo-N-(2-phenylsulfanylphenyl)-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 2945100
(1R,4S,6R)-6-bromo-N-(4-bromophenyl)-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide
CID 11881511
(1S,4R,6S)-6-bromo-N,4,5,5-tetramethylbicyclo[2.1.1]hexane-1-carboxamide
CID 27290358
6-bromo-4-(dibromomethyl)-5,5-dimethyl-N-(2-methylphenyl)bicyclo[2.1.1]hexane-1-carboxamide
CID 4513020
6-bromo-N-(2-bromophenyl)-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide
CID 4513022
6-bromo-N-(2-chlorophenyl)-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide
CID 4513021
(2S)-2-amino-3-methyl-N-(2-phenylsulfanylphenyl)butanamide
CID 61254196
6-bromo-N-[5-(dimethylsulfamoyl)-2-methylphenyl]-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide
CID 4861452
(1R,4S,6S)-6-bromo-4-(dibromomethyl)-N-(2-methoxyphenyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide
CID 98144363
1-[(2S)-1-oxo-1-(2-phenylsulfanylanilino)propan-2-yl]piperidin-1-ium-4-carboxamide
CID 9443644
2-hydroxy-N-(2-phenylsulfanylphenyl)acetamide
CID 8006850

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4,5,5-trimethyl-N-(2-phenylsulfanylphenyl)bicyclo[2.1.1]hexane-1-carboxamide?
The IUPAC name of 6-bromo-4,5,5-trimethyl-N-(2-phenylsulfanylphenyl)bicyclo[2.1.1]hexane-1-carboxamide (CID 4728183) is 6-bromo-4,5,5-trimethyl-N-(2-phenylsulfanylphenyl)bicyclo[2.1.1]hexane-1-carboxamide.
What is the SMILES notation for 6-bromo-4,5,5-trimethyl-N-(2-phenylsulfanylphenyl)bicyclo[2.1.1]hexane-1-carboxamide?
The canonical SMILES for 6-bromo-4,5,5-trimethyl-N-(2-phenylsulfanylphenyl)bicyclo[2.1.1]hexane-1-carboxamide is CC12CCC(C(=O)Nc3ccccc3Sc3ccccc3)(C1Br)C2(C)C.
What is the InChIKey of 6-bromo-4,5,5-trimethyl-N-(2-phenylsulfanylphenyl)bicyclo[2.1.1]hexane-1-carboxamide?
The InChIKey is JEMSWSDFURJMSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrNOS/c1-20(2)21(3)13-14-22(20,18(21)23)19(25)24-16-11-7-8-12-17(16)26-15-9-5-4-6-10-15/h4-12,18H,13-14H2,1-3H3,(H,24,25).
What are the key properties of 6-bromo-4,5,5-trimethyl-N-(2-phenylsulfanylphenyl)bicyclo[2.1.1]hexane-1-carboxamide?
6-bromo-4,5,5-trimethyl-N-(2-phenylsulfanylphenyl)bicyclo[2.1.1]hexane-1-carboxamide has a molecular weight of 430.41 g/mol, XLogP of 6.37, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4,5,5-trimethyl-N-(2-phenylsulfanylphenyl)bicyclo[2.1.1]hexane-1-carboxamide is sourced from PubChem (CID 4728183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).