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

C35H44N2O4S — CID 10897222

IUPACN-(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
SMILESCc1cc(C)cc(N([C@@H]2[C@H]3CC[C@@](C)([C@@H]2O[C@@H]2ONC(c4ccccc4)C[C@@H]2C)C3(C)C)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C35H44N2O4S/c1-23-19-24(2)21-27(20-23)37(42(38,39)28-15-11-8-12-16-28)31-29-17-18-35(6,34(29,4)5)32(31)40-33-25(3)22-30(36-41-33)26-13-9-7-10-14-26/h7-16,19-21,25,29-33,36H,17-18,22H2,1-6H3/t25-,29+,30?,31+,32+,33+,35-/m0/s1
InChIKeyWGFKVEGIHKLMNJ-IUTWYNLHSA-N
MW588.81 g/mol
LogP7.34
Rot. Bonds7

About 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

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 (PubChem CID 10897222) has the molecular formula C35H44N2O4S and a molecular weight of 588.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID10897222
Molecular FormulaC35H44N2O4S
Molecular Weight588.81 g/mol
Exact Mass588.30
IUPAC NameN-(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
SMILESCc1cc(C)cc(N([C@@H]2[C@H]3CC[C@@](C)([C@@H]2O[C@@H]2ONC(c4ccccc4)C[C@@H]2C)C3(C)C)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C35H44N2O4S/c1-23-19-24(2)21-27(20-23)37(42(38,39)28-15-11-8-12-16-28)31-29-17-18-35(6,34(29,4)5)32(31)40-33-25(3)22-30(36-41-33)26-13-9-7-10-14-26/h7-16,19-21,25,29-33,36H,17-18,22H2,1-6H3/t25-,29+,30?,31+,32+,33+,35-/m0/s1
InChIKeyWGFKVEGIHKLMNJ-IUTWYNLHSA-N
XLogP7.34
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.81
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C)cc(N([C@@H]2[C@H]3CC[C@@](C)([C@@H]2O[C@@H]2ONC(c4ccccc4)C[C@@H]2C)C3(C)C)S(=O)(=O)c2ccccc2)c1.
What is the InChIKey of 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?
The InChIKey is WGFKVEGIHKLMNJ-IUTWYNLHSA-N. The full InChI is InChI=1S/C35H44N2O4S/c1-23-19-24(2)21-27(20-23)37(42(38,39)28-15-11-8-12-16-28)31-29-17-18-35(6,34(29,4)5)32(31)40-33-25(3)22-30(36-41-33)26-13-9-7-10-14-26/h7-16,19-21,25,29-33,36H,17-18,22H2,1-6H3/t25-,29+,30?,31+,32+,33+,35-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 588.81 g/mol, XLogP of 7.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10897222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).