[(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-[(S)-benzenesulfonamido-(4-nitrophenyl)methyl]buta-2,3-dienoate

C33H34N2O8S2 — CID 46849160

IUPAC[(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-[(S)-benzenesulfonamido-(4-nitrophenyl)methyl]buta-2,3-dienoate
SMILESC=C=C(C(=O)O[C@H]1C[C@@H]2CC[C@@]1(CS(=O)(=O)c1ccccc1)C2(C)C)[C@@H](NS(=O)(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C33H34N2O8S2/c1-4-28(30(23-15-17-25(18-16-23)35(37)38)34-45(41,42)27-13-9-6-10-14-27)31(36)43-29-21-24-19-20-33(29,32(24,2)3)22-44(39,40)26-11-7-5-8-12-26/h5-18,24,29-30,34H,1,19-22H2,2-3H3/t24-,29-,30-,33-/m0/s1
InChIKeyLLIUZSNJIGAWTC-PBGSARALSA-N
MW650.78 g/mol
LogP5.54
Rot. Bonds11

About [(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-[(S)-benzenesulfonamido-(4-nitrophenyl)methyl]buta-2,3-dienoate

[(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-[(S)-benzenesulfonamido-(4-nitrophenyl)methyl]buta-2,3-dienoate (PubChem CID 46849160) has the molecular formula C33H34N2O8S2 and a molecular weight of 650.78 g/mol. Its IUPAC name is [(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-[(S)-benzenesulfonamido-(4-nitrophenyl)methyl]buta-2,3-dienoate.

Molecular Properties

Compound Name[(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-[(S)-benzenesulfonamido-(4-nitrophenyl)methyl]buta-2,3-dienoate
PubChem CID46849160
Molecular FormulaC33H34N2O8S2
Molecular Weight650.78 g/mol
Exact Mass650.18
IUPAC Name[(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-[(S)-benzenesulfonamido-(4-nitrophenyl)methyl]buta-2,3-dienoate
SMILESC=C=C(C(=O)O[C@H]1C[C@@H]2CC[C@@]1(CS(=O)(=O)c1ccccc1)C2(C)C)[C@@H](NS(=O)(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C33H34N2O8S2/c1-4-28(30(23-15-17-25(18-16-23)35(37)38)34-45(41,42)27-13-9-6-10-14-27)31(36)43-29-21-24-19-20-33(29,32(24,2)3)22-44(39,40)26-11-7-5-8-12-26/h5-18,24,29-30,34H,1,19-22H2,2-3H3/t24-,29-,30-,33-/m0/s1
InChIKeyLLIUZSNJIGAWTC-PBGSARALSA-N
XLogP5.54
TPSA149.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.78
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-[(S)-benzenesulfonamido(phenyl)methyl]buta-2,3-dienoate
CID 46849005
[(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-[(R)-benzenesulfonamido(phenyl)methyl]buta-2,3-dienoate
CID 46849158
[(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-[(R)-benzenesulfonamido-(4-nitrophenyl)methyl]buta-2,3-dienoate
CID 46849161

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-[(S)-benzenesulfonamido-(4-nitrophenyl)methyl]buta-2,3-dienoate?
The IUPAC name of [(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-[(S)-benzenesulfonamido-(4-nitrophenyl)methyl]buta-2,3-dienoate (CID 46849160) is [(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-[(S)-benzenesulfonamido-(4-nitrophenyl)methyl]buta-2,3-dienoate.
What is the SMILES notation for [(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-[(S)-benzenesulfonamido-(4-nitrophenyl)methyl]buta-2,3-dienoate?
The canonical SMILES for [(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-[(S)-benzenesulfonamido-(4-nitrophenyl)methyl]buta-2,3-dienoate is C=C=C(C(=O)O[C@H]1C[C@@H]2CC[C@@]1(CS(=O)(=O)c1ccccc1)C2(C)C)[C@@H](NS(=O)(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-[(S)-benzenesulfonamido-(4-nitrophenyl)methyl]buta-2,3-dienoate?
The InChIKey is LLIUZSNJIGAWTC-PBGSARALSA-N. The full InChI is InChI=1S/C33H34N2O8S2/c1-4-28(30(23-15-17-25(18-16-23)35(37)38)34-45(41,42)27-13-9-6-10-14-27)31(36)43-29-21-24-19-20-33(29,32(24,2)3)22-44(39,40)26-11-7-5-8-12-26/h5-18,24,29-30,34H,1,19-22H2,2-3H3/t24-,29-,30-,33-/m0/s1.
What are the key properties of [(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-[(S)-benzenesulfonamido-(4-nitrophenyl)methyl]buta-2,3-dienoate?
[(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-[(S)-benzenesulfonamido-(4-nitrophenyl)methyl]buta-2,3-dienoate has a molecular weight of 650.78 g/mol, XLogP of 5.54, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-[(S)-benzenesulfonamido-(4-nitrophenyl)methyl]buta-2,3-dienoate is sourced from PubChem (CID 46849160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).