N-(3-bromophenyl)-4-[(1R,2R,6S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzenesulfonamide

C21H17BrN2O4S — CID 58295091

IUPACN-(3-bromophenyl)-4-[(1R,2R,6S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzenesulfonamide
SMILESO=C1[C@@H]2[C@H]3C=CC(C3)[C@@H]2C(=O)N1c1ccc(S(=O)(=O)Nc2cccc(Br)c2)cc1
InChIInChI=1S/C21H17BrN2O4S/c22-14-2-1-3-15(11-14)23-29(27,28)17-8-6-16(7-9-17)24-20(25)18-12-4-5-13(10-12)19(18)21(24)26/h1-9,11-13,18-19,23H,10H2/t12-,13?,18+,19-/m0/s1
InChIKeyFYKPGBMLLKRQQM-USOYXDPFSA-N
MW473.35 g/mol
LogP3.56
Rot. Bonds4

About N-(3-bromophenyl)-4-[(1R,2R,6S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzenesulfonamide

N-(3-bromophenyl)-4-[(1R,2R,6S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzenesulfonamide (PubChem CID 58295091) has the molecular formula C21H17BrN2O4S and a molecular weight of 473.35 g/mol. Its IUPAC name is N-(3-bromophenyl)-4-[(1R,2R,6S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-(3-bromophenyl)-4-[(1R,2R,6S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzenesulfonamide
PubChem CID58295091
Molecular FormulaC21H17BrN2O4S
Molecular Weight473.35 g/mol
Exact Mass472.01
IUPAC NameN-(3-bromophenyl)-4-[(1R,2R,6S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzenesulfonamide
SMILESO=C1[C@@H]2[C@H]3C=CC(C3)[C@@H]2C(=O)N1c1ccc(S(=O)(=O)Nc2cccc(Br)c2)cc1
InChIInChI=1S/C21H17BrN2O4S/c22-14-2-1-3-15(11-14)23-29(27,28)17-8-6-16(7-9-17)24-20(25)18-12-4-5-13(10-12)19(18)21(24)26/h1-9,11-13,18-19,23H,10H2/t12-,13?,18+,19-/m0/s1
InChIKeyFYKPGBMLLKRQQM-USOYXDPFSA-N
XLogP3.56
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.35
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-4-[(1R,2R,6S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzenesulfonamide?
The IUPAC name of N-(3-bromophenyl)-4-[(1R,2R,6S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzenesulfonamide (CID 58295091) is N-(3-bromophenyl)-4-[(1R,2R,6S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzenesulfonamide.
What is the SMILES notation for N-(3-bromophenyl)-4-[(1R,2R,6S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzenesulfonamide?
The canonical SMILES for N-(3-bromophenyl)-4-[(1R,2R,6S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzenesulfonamide is O=C1[C@@H]2[C@H]3C=CC(C3)[C@@H]2C(=O)N1c1ccc(S(=O)(=O)Nc2cccc(Br)c2)cc1.
What is the InChIKey of N-(3-bromophenyl)-4-[(1R,2R,6S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzenesulfonamide?
The InChIKey is FYKPGBMLLKRQQM-USOYXDPFSA-N. The full InChI is InChI=1S/C21H17BrN2O4S/c22-14-2-1-3-15(11-14)23-29(27,28)17-8-6-16(7-9-17)24-20(25)18-12-4-5-13(10-12)19(18)21(24)26/h1-9,11-13,18-19,23H,10H2/t12-,13?,18+,19-/m0/s1.
What are the key properties of N-(3-bromophenyl)-4-[(1R,2R,6S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzenesulfonamide?
N-(3-bromophenyl)-4-[(1R,2R,6S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzenesulfonamide has a molecular weight of 473.35 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-4-[(1R,2R,6S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzenesulfonamide is sourced from PubChem (CID 58295091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).