[3-[N-(benzenesulfonyl)-3,5-dimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (3R)-3-hydroxy-3-phenylpropanoate

C33H39NO5S — CID 135055127

IUPAC[3-[N-(benzenesulfonyl)-3,5-dimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (3R)-3-hydroxy-3-phenylpropanoate
SMILESCc1cc(C)cc(N(C2C3CCC(C)(C2OC(=O)C[C@@H](O)c2ccccc2)C3(C)C)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C33H39NO5S/c1-22-18-23(2)20-25(19-22)34(40(37,38)26-14-10-7-11-15-26)30-27-16-17-33(5,32(27,3)4)31(30)39-29(36)21-28(35)24-12-8-6-9-13-24/h6-15,18-20,27-28,30-31,35H,16-17,21H2,1-5H3/t27?,28-,30?,31?,33?/m1/s1
InChIKeyXZJXKOFZEKVEIC-PHCPOSNASA-N
MW561.74 g/mol
LogP6.36
Rot. Bonds8

About [3-[N-(benzenesulfonyl)-3,5-dimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (3R)-3-hydroxy-3-phenylpropanoate

[3-[N-(benzenesulfonyl)-3,5-dimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (3R)-3-hydroxy-3-phenylpropanoate (PubChem CID 135055127) has the molecular formula C33H39NO5S and a molecular weight of 561.74 g/mol. Its IUPAC name is [3-[N-(benzenesulfonyl)-3,5-dimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (3R)-3-hydroxy-3-phenylpropanoate.

Molecular Properties

Compound Name[3-[N-(benzenesulfonyl)-3,5-dimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (3R)-3-hydroxy-3-phenylpropanoate
PubChem CID135055127
Molecular FormulaC33H39NO5S
Molecular Weight561.74 g/mol
Exact Mass561.25
IUPAC Name[3-[N-(benzenesulfonyl)-3,5-dimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (3R)-3-hydroxy-3-phenylpropanoate
SMILESCc1cc(C)cc(N(C2C3CCC(C)(C2OC(=O)C[C@@H](O)c2ccccc2)C3(C)C)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C33H39NO5S/c1-22-18-23(2)20-25(19-22)34(40(37,38)26-14-10-7-11-15-26)30-27-16-17-33(5,32(27,3)4)31(30)39-29(36)21-28(35)24-12-8-6-9-13-24/h6-15,18-20,27-28,30-31,35H,16-17,21H2,1-5H3/t27?,28-,30?,31?,33?/m1/s1
InChIKeyXZJXKOFZEKVEIC-PHCPOSNASA-N
XLogP6.36
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.74
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [3-[N-(benzenesulfonyl)-3,5-dimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (3R)-3-hydroxy-3-phenylpropanoate with MolForge

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Launch Full Analysis

Related Compounds

1-O-[(1R,2R,3S,4S)-3-[N-(benzenesulfonyl)-3,5-dimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 6-O-methyl (E)-hex-2-enedioate
CID 11226674
N-(3,5-dimethylphenyl)-N-[(1R,3S,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]benzenesulfonamide
CID 154926483
trans-[(1R,2R,3S,4S)-3-[N-(benzenesulfonyl)-3,5-dimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (1S,2S)-2-ethenyl-5-oxocyclopentane-1-carboxylate
CID 11238169
1-O-[(1R,2S,3R,4S)-3-[N-(benzenesulfonyl)-3,5-dimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-O,2-O'-diethyl 3-acetylaziridine-1,2,2-tricarboxylate
CID 11468014
1-O-[(1R,2S,3R,4S)-3-[N-(benzenesulfonyl)-3,5-dimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-O-ethyl 2-acetylaziridine-1,2-dicarboxylate
CID 11284820
6-O-[(1R,2S,3R,4S)-3-[N-(benzenesulfonyl)-3,5-dimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 7-O-ethyl 5-oxo-1-azabicyclo[4.1.0]heptane-6,7-dicarboxylate
CID 101191921
[(1R,2R,3S,4S)-3-[N-(benzenesulfonyl)-2,4,6-trimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 6-(1,3-dioxolan-2-yl)-7-methyl-3-oxooctanoate
CID 10985165
N-(3,5-dimethylphenyl)-N-[(1S,2R,3S,4R)-4,7,7-trimethyl-3-[(5S,6R)-5-methyl-3-phenyloxazinan-6-yl]oxy-2-bicyclo[2.2.1]heptanyl]benzenesulfonamide
CID 10897222
[(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
ethyl (3S)-3-hydroxy-3-phenylpropanoate
CID 853697
2-[N-(benzenesulfonyl)-3,5-dimethylanilino]-N-cyclopentylacetamide
CID 51345206
N-(3,5-dimethylphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]benzenesulfonamide
CID 27307815

Frequently Asked Questions

What is the IUPAC name of [3-[N-(benzenesulfonyl)-3,5-dimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (3R)-3-hydroxy-3-phenylpropanoate?
The IUPAC name of [3-[N-(benzenesulfonyl)-3,5-dimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (3R)-3-hydroxy-3-phenylpropanoate (CID 135055127) is [3-[N-(benzenesulfonyl)-3,5-dimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (3R)-3-hydroxy-3-phenylpropanoate.
What is the SMILES notation for [3-[N-(benzenesulfonyl)-3,5-dimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (3R)-3-hydroxy-3-phenylpropanoate?
The canonical SMILES for [3-[N-(benzenesulfonyl)-3,5-dimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (3R)-3-hydroxy-3-phenylpropanoate is Cc1cc(C)cc(N(C2C3CCC(C)(C2OC(=O)C[C@@H](O)c2ccccc2)C3(C)C)S(=O)(=O)c2ccccc2)c1.
What is the InChIKey of [3-[N-(benzenesulfonyl)-3,5-dimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (3R)-3-hydroxy-3-phenylpropanoate?
The InChIKey is XZJXKOFZEKVEIC-PHCPOSNASA-N. The full InChI is InChI=1S/C33H39NO5S/c1-22-18-23(2)20-25(19-22)34(40(37,38)26-14-10-7-11-15-26)30-27-16-17-33(5,32(27,3)4)31(30)39-29(36)21-28(35)24-12-8-6-9-13-24/h6-15,18-20,27-28,30-31,35H,16-17,21H2,1-5H3/t27?,28-,30?,31?,33?/m1/s1.
What are the key properties of [3-[N-(benzenesulfonyl)-3,5-dimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (3R)-3-hydroxy-3-phenylpropanoate?
[3-[N-(benzenesulfonyl)-3,5-dimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (3R)-3-hydroxy-3-phenylpropanoate has a molecular weight of 561.74 g/mol, XLogP of 6.36, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[N-(benzenesulfonyl)-3,5-dimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (3R)-3-hydroxy-3-phenylpropanoate is sourced from PubChem (CID 135055127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).