[(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-1-(benzenesulfonyl)-4-methyl-2-phenyl-2H-azete-3-carboxylate

C33H35NO6S2 — CID 46849159

IUPAC[(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-1-(benzenesulfonyl)-4-methyl-2-phenyl-2H-azete-3-carboxylate
SMILESCC1=C(C(=O)O[C@@H]2C[C@H]3CC[C@]2(CS(=O)(=O)c2ccccc2)C3(C)C)[C@@H](c2ccccc2)N1S(=O)(=O)c1ccccc1
InChIInChI=1S/C33H35NO6S2/c1-23-29(30(24-13-7-4-8-14-24)34(23)42(38,39)27-17-11-6-12-18-27)31(35)40-28-21-25-19-20-33(28,32(25,2)3)22-41(36,37)26-15-9-5-10-16-26/h4-18,25,28,30H,19-22H2,1-3H3/t25-,28-,30-,33-/m1/s1
InChIKeyJYTKIDJRUKODEN-OGXUMLDNSA-N
MW605.78 g/mol
LogP5.92
Rot. Bonds8

About [(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-1-(benzenesulfonyl)-4-methyl-2-phenyl-2H-azete-3-carboxylate

[(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-1-(benzenesulfonyl)-4-methyl-2-phenyl-2H-azete-3-carboxylate (PubChem CID 46849159) has the molecular formula C33H35NO6S2 and a molecular weight of 605.78 g/mol. Its IUPAC name is [(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-1-(benzenesulfonyl)-4-methyl-2-phenyl-2H-azete-3-carboxylate.

Molecular Properties

Compound Name[(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-1-(benzenesulfonyl)-4-methyl-2-phenyl-2H-azete-3-carboxylate
PubChem CID46849159
Molecular FormulaC33H35NO6S2
Molecular Weight605.78 g/mol
Exact Mass605.19
IUPAC Name[(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-1-(benzenesulfonyl)-4-methyl-2-phenyl-2H-azete-3-carboxylate
SMILESCC1=C(C(=O)O[C@@H]2C[C@H]3CC[C@]2(CS(=O)(=O)c2ccccc2)C3(C)C)[C@@H](c2ccccc2)N1S(=O)(=O)c1ccccc1
InChIInChI=1S/C33H35NO6S2/c1-23-29(30(24-13-7-4-8-14-24)34(23)42(38,39)27-17-11-6-12-18-27)31(35)40-28-21-25-19-20-33(28,32(25,2)3)22-41(36,37)26-15-9-5-10-16-26/h4-18,25,28,30H,19-22H2,1-3H3/t25-,28-,30-,33-/m1/s1
InChIKeyJYTKIDJRUKODEN-OGXUMLDNSA-N
XLogP5.92
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.78
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-1-(benzenesulfonyl)-4-methyl-2-phenyl-2H-azete-3-carboxylate with MolForge

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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
[(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-3-(benzylamino)-5-phenylpent-2-enoate
CID 25023308
[(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3S)-3-(benzylamino)-5-phenylpentanoate
CID 25023367
[(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-1-(benzenesulfonyl)-4-methyl-2-phenyl-2H-azete-3-carboxylate
CID 46849006
[(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
[(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]but-2-enoate
CID 102299737
[(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-3-(benzylamino)-5,5-dimethylhex-2-enoate
CID 102472938
[(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-3-(benzylamino)but-2-enoate
CID 102472939
[(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3R)-3-(benzylamino)pentanoate
CID 102472940
[(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-3-(benzylamino)pent-2-enoate
CID 102472941
[(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3S)-3-(benzylamino)-5,5-dimethylhexanoate
CID 102472942

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-1-(benzenesulfonyl)-4-methyl-2-phenyl-2H-azete-3-carboxylate?
The IUPAC name of [(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-1-(benzenesulfonyl)-4-methyl-2-phenyl-2H-azete-3-carboxylate (CID 46849159) is [(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-1-(benzenesulfonyl)-4-methyl-2-phenyl-2H-azete-3-carboxylate.
What is the SMILES notation for [(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-1-(benzenesulfonyl)-4-methyl-2-phenyl-2H-azete-3-carboxylate?
The canonical SMILES for [(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-1-(benzenesulfonyl)-4-methyl-2-phenyl-2H-azete-3-carboxylate is CC1=C(C(=O)O[C@@H]2C[C@H]3CC[C@]2(CS(=O)(=O)c2ccccc2)C3(C)C)[C@@H](c2ccccc2)N1S(=O)(=O)c1ccccc1.
What is the InChIKey of [(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-1-(benzenesulfonyl)-4-methyl-2-phenyl-2H-azete-3-carboxylate?
The InChIKey is JYTKIDJRUKODEN-OGXUMLDNSA-N. The full InChI is InChI=1S/C33H35NO6S2/c1-23-29(30(24-13-7-4-8-14-24)34(23)42(38,39)27-17-11-6-12-18-27)31(35)40-28-21-25-19-20-33(28,32(25,2)3)22-41(36,37)26-15-9-5-10-16-26/h4-18,25,28,30H,19-22H2,1-3H3/t25-,28-,30-,33-/m1/s1.
What are the key properties of [(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-1-(benzenesulfonyl)-4-methyl-2-phenyl-2H-azete-3-carboxylate?
[(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-1-(benzenesulfonyl)-4-methyl-2-phenyl-2H-azete-3-carboxylate has a molecular weight of 605.78 g/mol, XLogP of 5.92, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4R)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-1-(benzenesulfonyl)-4-methyl-2-phenyl-2H-azete-3-carboxylate is sourced from PubChem (CID 46849159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).