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

C25H31NO5S — CID 10027125

IUPAC[(1R,2S,3R,4S)-1,7,7-trimethyl-3-[(4-methylphenyl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl] (2S)-2-hydroxy-2-phenylacetate
SMILESCc1ccc(S(=O)(=O)N[C@@H]2[C@H]3CC[C@@](C)([C@@H]2OC(=O)[C@@H](O)c2ccccc2)C3(C)C)cc1
InChIInChI=1S/C25H31NO5S/c1-16-10-12-18(13-11-16)32(29,30)26-20-19-14-15-25(4,24(19,2)3)22(20)31-23(28)21(27)17-8-6-5-7-9-17/h5-13,19-22,26-27H,14-15H2,1-4H3/t19-,20-,21+,22-,25+/m1/s1
InChIKeyZFOREGINZQTIHQ-ILJOYBHNSA-N
MW457.59 g/mol
LogP3.74
Rot. Bonds6

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

[(1R,2S,3R,4S)-1,7,7-trimethyl-3-[(4-methylphenyl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl] (2S)-2-hydroxy-2-phenylacetate (PubChem CID 10027125) has the molecular formula C25H31NO5S and a molecular weight of 457.59 g/mol. Its IUPAC name is [(1R,2S,3R,4S)-1,7,7-trimethyl-3-[(4-methylphenyl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl] (2S)-2-hydroxy-2-phenylacetate.

Molecular Properties

Compound Name[(1R,2S,3R,4S)-1,7,7-trimethyl-3-[(4-methylphenyl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl] (2S)-2-hydroxy-2-phenylacetate
PubChem CID10027125
Molecular FormulaC25H31NO5S
Molecular Weight457.59 g/mol
Exact Mass457.19
IUPAC Name[(1R,2S,3R,4S)-1,7,7-trimethyl-3-[(4-methylphenyl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl] (2S)-2-hydroxy-2-phenylacetate
SMILESCc1ccc(S(=O)(=O)N[C@@H]2[C@H]3CC[C@@](C)([C@@H]2OC(=O)[C@@H](O)c2ccccc2)C3(C)C)cc1
InChIInChI=1S/C25H31NO5S/c1-16-10-12-18(13-11-16)32(29,30)26-20-19-14-15-25(4,24(19,2)3)22(20)31-23(28)21(27)17-8-6-5-7-9-17/h5-13,19-22,26-27H,14-15H2,1-4H3/t19-,20-,21+,22-,25+/m1/s1
InChIKeyZFOREGINZQTIHQ-ILJOYBHNSA-N
XLogP3.74
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.59
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

[(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
1-[(2S,3R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3-(4-methylphenyl)sulfonylurea
CID 59004857
N-[(1S,3R)-3-amino-2,2,3-trimethylcyclopentyl]-4-methylbenzenesulfonamide
CID 102363883
[(1R,2S)-1-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl] (2R,3S)-2-chloro-3-hydroxy-3-phenylpropanoate
CID 12992233
(1R,2R,3S,5R)-6,6-dimethyl-2-[(4-methylphenyl)sulfonylamino]bicyclo[3.1.1]heptane-3-carboxamide
CID 102497273
benzyl N-[(1R,2R)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl]carbamate
CID 50906329
dimethyl 2-[2-[(4-methylphenyl)sulfonylamino]cyclohexyl]propanedioate
CID 53384267
[(1R,2S)-1-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl] (2R,3S)-3-hydroxy-2-methylbutanoate
CID 134930543
N-[(1R,2R,3R,4R)-3-benzamido-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide
CID 100805840
ethyl (2R)-2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate
CID 67891408
(2R,3S)-2-methyl-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 10991221
N-[(1S,2S)-2-aminocyclohexyl]-4-methylbenzenesulfonamide;benzene;ruthenium
CID 87792352

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3R,4S)-1,7,7-trimethyl-3-[(4-methylphenyl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl] (2S)-2-hydroxy-2-phenylacetate?
The IUPAC name of [(1R,2S,3R,4S)-1,7,7-trimethyl-3-[(4-methylphenyl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl] (2S)-2-hydroxy-2-phenylacetate (CID 10027125) is [(1R,2S,3R,4S)-1,7,7-trimethyl-3-[(4-methylphenyl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl] (2S)-2-hydroxy-2-phenylacetate.
What is the SMILES notation for [(1R,2S,3R,4S)-1,7,7-trimethyl-3-[(4-methylphenyl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl] (2S)-2-hydroxy-2-phenylacetate?
The canonical SMILES for [(1R,2S,3R,4S)-1,7,7-trimethyl-3-[(4-methylphenyl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl] (2S)-2-hydroxy-2-phenylacetate is Cc1ccc(S(=O)(=O)N[C@@H]2[C@H]3CC[C@@](C)([C@@H]2OC(=O)[C@@H](O)c2ccccc2)C3(C)C)cc1.
What is the InChIKey of [(1R,2S,3R,4S)-1,7,7-trimethyl-3-[(4-methylphenyl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl] (2S)-2-hydroxy-2-phenylacetate?
The InChIKey is ZFOREGINZQTIHQ-ILJOYBHNSA-N. The full InChI is InChI=1S/C25H31NO5S/c1-16-10-12-18(13-11-16)32(29,30)26-20-19-14-15-25(4,24(19,2)3)22(20)31-23(28)21(27)17-8-6-5-7-9-17/h5-13,19-22,26-27H,14-15H2,1-4H3/t19-,20-,21+,22-,25+/m1/s1.
What are the key properties of [(1R,2S,3R,4S)-1,7,7-trimethyl-3-[(4-methylphenyl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl] (2S)-2-hydroxy-2-phenylacetate?
[(1R,2S,3R,4S)-1,7,7-trimethyl-3-[(4-methylphenyl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl] (2S)-2-hydroxy-2-phenylacetate has a molecular weight of 457.59 g/mol, XLogP of 3.74, 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-[(4-methylphenyl)sulfonylamino]-2-bicyclo[2.2.1]heptanyl] (2S)-2-hydroxy-2-phenylacetate is sourced from PubChem (CID 10027125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).