[(1R,2S,3R,4S)-1,7,7-trimethyl-3-(naphthalen-1-ylsulfonylamino)-2-bicyclo[2.2.1]heptanyl] 2-oxo-2-phenylacetate

C28H29NO5S — CID 10005841

IUPAC[(1R,2S,3R,4S)-1,7,7-trimethyl-3-(naphthalen-1-ylsulfonylamino)-2-bicyclo[2.2.1]heptanyl] 2-oxo-2-phenylacetate
SMILESCC1(C)[C@@H]2CC[C@@]1(C)[C@H](OC(=O)C(=O)c1ccccc1)[C@@H]2NS(=O)(=O)c1cccc2ccccc12
InChIInChI=1S/C28H29NO5S/c1-27(2)21-16-17-28(27,3)25(34-26(31)24(30)19-11-5-4-6-12-19)23(21)29-35(32,33)22-15-9-13-18-10-7-8-14-20(18)22/h4-15,21,23,25,29H,16-17H2,1-3H3/t21-,23-,25-,28+/m1/s1
InChIKeyNLLMACOUIDHBMK-FNIBFVHZSA-N
MW491.61 g/mol
LogP4.74
Rot. Bonds6

About [(1R,2S,3R,4S)-1,7,7-trimethyl-3-(naphthalen-1-ylsulfonylamino)-2-bicyclo[2.2.1]heptanyl] 2-oxo-2-phenylacetate

[(1R,2S,3R,4S)-1,7,7-trimethyl-3-(naphthalen-1-ylsulfonylamino)-2-bicyclo[2.2.1]heptanyl] 2-oxo-2-phenylacetate (PubChem CID 10005841) has the molecular formula C28H29NO5S and a molecular weight of 491.61 g/mol. Its IUPAC name is [(1R,2S,3R,4S)-1,7,7-trimethyl-3-(naphthalen-1-ylsulfonylamino)-2-bicyclo[2.2.1]heptanyl] 2-oxo-2-phenylacetate.

Molecular Properties

Compound Name[(1R,2S,3R,4S)-1,7,7-trimethyl-3-(naphthalen-1-ylsulfonylamino)-2-bicyclo[2.2.1]heptanyl] 2-oxo-2-phenylacetate
PubChem CID10005841
Molecular FormulaC28H29NO5S
Molecular Weight491.61 g/mol
Exact Mass491.18
IUPAC Name[(1R,2S,3R,4S)-1,7,7-trimethyl-3-(naphthalen-1-ylsulfonylamino)-2-bicyclo[2.2.1]heptanyl] 2-oxo-2-phenylacetate
SMILESCC1(C)[C@@H]2CC[C@@]1(C)[C@H](OC(=O)C(=O)c1ccccc1)[C@@H]2NS(=O)(=O)c1cccc2ccccc12
InChIInChI=1S/C28H29NO5S/c1-27(2)21-16-17-28(27,3)25(34-26(31)24(30)19-11-5-4-6-12-19)23(21)29-35(32,33)22-15-9-13-18-10-7-8-14-20(18)22/h4-15,21,23,25,29H,16-17H2,1-3H3/t21-,23-,25-,28+/m1/s1
InChIKeyNLLMACOUIDHBMK-FNIBFVHZSA-N
XLogP4.74
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.61
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3R,4S)-1,7,7-trimethyl-3-(naphthalen-1-ylsulfonylamino)-2-bicyclo[2.2.1]heptanyl] 2-oxo-2-phenylacetate?
The IUPAC name of [(1R,2S,3R,4S)-1,7,7-trimethyl-3-(naphthalen-1-ylsulfonylamino)-2-bicyclo[2.2.1]heptanyl] 2-oxo-2-phenylacetate (CID 10005841) is [(1R,2S,3R,4S)-1,7,7-trimethyl-3-(naphthalen-1-ylsulfonylamino)-2-bicyclo[2.2.1]heptanyl] 2-oxo-2-phenylacetate.
What is the SMILES notation for [(1R,2S,3R,4S)-1,7,7-trimethyl-3-(naphthalen-1-ylsulfonylamino)-2-bicyclo[2.2.1]heptanyl] 2-oxo-2-phenylacetate?
The canonical SMILES for [(1R,2S,3R,4S)-1,7,7-trimethyl-3-(naphthalen-1-ylsulfonylamino)-2-bicyclo[2.2.1]heptanyl] 2-oxo-2-phenylacetate is CC1(C)[C@@H]2CC[C@@]1(C)[C@H](OC(=O)C(=O)c1ccccc1)[C@@H]2NS(=O)(=O)c1cccc2ccccc12.
What is the InChIKey of [(1R,2S,3R,4S)-1,7,7-trimethyl-3-(naphthalen-1-ylsulfonylamino)-2-bicyclo[2.2.1]heptanyl] 2-oxo-2-phenylacetate?
The InChIKey is NLLMACOUIDHBMK-FNIBFVHZSA-N. The full InChI is InChI=1S/C28H29NO5S/c1-27(2)21-16-17-28(27,3)25(34-26(31)24(30)19-11-5-4-6-12-19)23(21)29-35(32,33)22-15-9-13-18-10-7-8-14-20(18)22/h4-15,21,23,25,29H,16-17H2,1-3H3/t21-,23-,25-,28+/m1/s1.
What are the key properties of [(1R,2S,3R,4S)-1,7,7-trimethyl-3-(naphthalen-1-ylsulfonylamino)-2-bicyclo[2.2.1]heptanyl] 2-oxo-2-phenylacetate?
[(1R,2S,3R,4S)-1,7,7-trimethyl-3-(naphthalen-1-ylsulfonylamino)-2-bicyclo[2.2.1]heptanyl] 2-oxo-2-phenylacetate has a molecular weight of 491.61 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 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-(naphthalen-1-ylsulfonylamino)-2-bicyclo[2.2.1]heptanyl] 2-oxo-2-phenylacetate is sourced from PubChem (CID 10005841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).