[(1R,2S,3R,4S)-1,7,7-trimethyl-3-[(2,4,6-trimethylphenyl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl] (2R)-2-hydroxy-2-phenylacetate

C27H35NO5S — CID 10368120

IUPAC[(1R,2S,3R,4S)-1,7,7-trimethyl-3-[(2,4,6-trimethylphenyl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl] (2R)-2-hydroxy-2-phenylacetate
SMILESCc1cc(C)c(S(=O)(=O)N[C@@H]2[C@H]3CC[C@@](C)([C@@H]2OC(=O)[C@H](O)c2ccccc2)C3(C)C)c(C)c1
InChIInChI=1S/C27H35NO5S/c1-16-14-17(2)23(18(3)15-16)34(31,32)28-21-20-12-13-27(6,26(20,4)5)24(21)33-25(30)22(29)19-10-8-7-9-11-19/h7-11,14-15,20-22,24,28-29H,12-13H2,1-6H3/t20-,21-,22-,24-,27+/m1/s1
InChIKeyWDMZCUHTBHSDOD-DRAARCLTSA-N
MW485.65 g/mol
LogP4.36
Rot. Bonds6

About [(1R,2S,3R,4S)-1,7,7-trimethyl-3-[(2,4,6-trimethylphenyl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl] (2R)-2-hydroxy-2-phenylacetate

[(1R,2S,3R,4S)-1,7,7-trimethyl-3-[(2,4,6-trimethylphenyl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl] (2R)-2-hydroxy-2-phenylacetate (PubChem CID 10368120) has the molecular formula C27H35NO5S and a molecular weight of 485.65 g/mol. Its IUPAC name is [(1R,2S,3R,4S)-1,7,7-trimethyl-3-[(2,4,6-trimethylphenyl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl] (2R)-2-hydroxy-2-phenylacetate.

Molecular Properties

Compound Name[(1R,2S,3R,4S)-1,7,7-trimethyl-3-[(2,4,6-trimethylphenyl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl] (2R)-2-hydroxy-2-phenylacetate
PubChem CID10368120
Molecular FormulaC27H35NO5S
Molecular Weight485.65 g/mol
Exact Mass485.22
IUPAC Name[(1R,2S,3R,4S)-1,7,7-trimethyl-3-[(2,4,6-trimethylphenyl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl] (2R)-2-hydroxy-2-phenylacetate
SMILESCc1cc(C)c(S(=O)(=O)N[C@@H]2[C@H]3CC[C@@](C)([C@@H]2OC(=O)[C@H](O)c2ccccc2)C3(C)C)c(C)c1
InChIInChI=1S/C27H35NO5S/c1-16-14-17(2)23(18(3)15-16)34(31,32)28-21-20-12-13-27(6,26(20,4)5)24(21)33-25(30)22(29)19-10-8-7-9-11-19/h7-11,14-15,20-22,24,28-29H,12-13H2,1-6H3/t20-,21-,22-,24-,27+/m1/s1
InChIKeyWDMZCUHTBHSDOD-DRAARCLTSA-N
XLogP4.36
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.65
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(1R,2S,3R,4S)-1,7,7-trimethyl-3-[(2,4,6-trimethylphenyl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl] (2R)-2-hydroxy-2-phenylacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3R,4S)-1,7,7-trimethyl-3-[(2,4,6-trimethylphenyl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl] (2R)-2-hydroxy-2-phenylacetate?
The IUPAC name of [(1R,2S,3R,4S)-1,7,7-trimethyl-3-[(2,4,6-trimethylphenyl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl] (2R)-2-hydroxy-2-phenylacetate (CID 10368120) is [(1R,2S,3R,4S)-1,7,7-trimethyl-3-[(2,4,6-trimethylphenyl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl] (2R)-2-hydroxy-2-phenylacetate.
What is the SMILES notation for [(1R,2S,3R,4S)-1,7,7-trimethyl-3-[(2,4,6-trimethylphenyl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl] (2R)-2-hydroxy-2-phenylacetate?
The canonical SMILES for [(1R,2S,3R,4S)-1,7,7-trimethyl-3-[(2,4,6-trimethylphenyl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl] (2R)-2-hydroxy-2-phenylacetate is Cc1cc(C)c(S(=O)(=O)N[C@@H]2[C@H]3CC[C@@](C)([C@@H]2OC(=O)[C@H](O)c2ccccc2)C3(C)C)c(C)c1.
What is the InChIKey of [(1R,2S,3R,4S)-1,7,7-trimethyl-3-[(2,4,6-trimethylphenyl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl] (2R)-2-hydroxy-2-phenylacetate?
The InChIKey is WDMZCUHTBHSDOD-DRAARCLTSA-N. The full InChI is InChI=1S/C27H35NO5S/c1-16-14-17(2)23(18(3)15-16)34(31,32)28-21-20-12-13-27(6,26(20,4)5)24(21)33-25(30)22(29)19-10-8-7-9-11-19/h7-11,14-15,20-22,24,28-29H,12-13H2,1-6H3/t20-,21-,22-,24-,27+/m1/s1.
What are the key properties of [(1R,2S,3R,4S)-1,7,7-trimethyl-3-[(2,4,6-trimethylphenyl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl] (2R)-2-hydroxy-2-phenylacetate?
[(1R,2S,3R,4S)-1,7,7-trimethyl-3-[(2,4,6-trimethylphenyl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl] (2R)-2-hydroxy-2-phenylacetate has a molecular weight of 485.65 g/mol, XLogP of 4.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3R,4S)-1,7,7-trimethyl-3-[(2,4,6-trimethylphenyl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl] (2R)-2-hydroxy-2-phenylacetate is sourced from PubChem (CID 10368120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).