N-(3,5-dimethylphenyl)-N-[(1R,3S,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]benzenesulfonamide

C24H31NO3S — CID 154926483

IUPACN-(3,5-dimethylphenyl)-N-[(1R,3S,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]benzenesulfonamide
SMILESCc1cc(C)cc(N(C2[C@@H](O)[C@]3(C)CC[C@@H]2C3(C)C)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C24H31NO3S/c1-16-13-17(2)15-18(14-16)25(29(27,28)19-9-7-6-8-10-19)21-20-11-12-24(5,22(21)26)23(20,3)4/h6-10,13-15,20-22,26H,11-12H2,1-5H3/t20-,21?,22+,24-/m0/s1
InChIKeyXOYOZKHVKVMVIE-UWHFCJDVSA-N
MW413.58 g/mol
LogP4.68
Rot. Bonds4

About N-(3,5-dimethylphenyl)-N-[(1R,3S,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]benzenesulfonamide

N-(3,5-dimethylphenyl)-N-[(1R,3S,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]benzenesulfonamide (PubChem CID 154926483) has the molecular formula C24H31NO3S and a molecular weight of 413.58 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-N-[(1R,3S,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(3,5-dimethylphenyl)-N-[(1R,3S,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]benzenesulfonamide
PubChem CID154926483
Molecular FormulaC24H31NO3S
Molecular Weight413.58 g/mol
Exact Mass413.20
IUPAC NameN-(3,5-dimethylphenyl)-N-[(1R,3S,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]benzenesulfonamide
SMILESCc1cc(C)cc(N(C2[C@@H](O)[C@]3(C)CC[C@@H]2C3(C)C)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C24H31NO3S/c1-16-13-17(2)15-18(14-16)25(29(27,28)19-9-7-6-8-10-19)21-20-11-12-24(5,22(21)26)23(20,3)4/h6-10,13-15,20-22,26H,11-12H2,1-5H3/t20-,21?,22+,24-/m0/s1
InChIKeyXOYOZKHVKVMVIE-UWHFCJDVSA-N
XLogP4.68
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.58
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3-[N-(benzenesulfonyl)-3,5-dimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (3R)-3-hydroxy-3-phenylpropanoate
CID 135055127
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,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
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
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
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
3-O-[(1S,2S,3R,4R)-3-[N-(benzenesulfonyl)-3,5-dimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 1-O-tert-butyl (3R,4S)-4-(4-fluorophenyl)-2-oxopiperidine-1,3-dicarboxylate
CID 139175143
N-(3,5-dimethylphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]benzenesulfonamide
CID 27307815
[(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
2-[N-(benzenesulfonyl)-3,5-dimethylanilino]-N-cyclopentylacetamide
CID 51345206
N-benzyl-N-(3,5-dimethylphenyl)benzenesulfonamide
CID 126386470

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-N-[(1R,3S,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]benzenesulfonamide?
The IUPAC name of N-(3,5-dimethylphenyl)-N-[(1R,3S,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]benzenesulfonamide (CID 154926483) is N-(3,5-dimethylphenyl)-N-[(1R,3S,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]benzenesulfonamide.
What is the SMILES notation for N-(3,5-dimethylphenyl)-N-[(1R,3S,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]benzenesulfonamide?
The canonical SMILES for N-(3,5-dimethylphenyl)-N-[(1R,3S,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]benzenesulfonamide is Cc1cc(C)cc(N(C2[C@@H](O)[C@]3(C)CC[C@@H]2C3(C)C)S(=O)(=O)c2ccccc2)c1.
What is the InChIKey of N-(3,5-dimethylphenyl)-N-[(1R,3S,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]benzenesulfonamide?
The InChIKey is XOYOZKHVKVMVIE-UWHFCJDVSA-N. The full InChI is InChI=1S/C24H31NO3S/c1-16-13-17(2)15-18(14-16)25(29(27,28)19-9-7-6-8-10-19)21-20-11-12-24(5,22(21)26)23(20,3)4/h6-10,13-15,20-22,26H,11-12H2,1-5H3/t20-,21?,22+,24-/m0/s1.
What are the key properties of N-(3,5-dimethylphenyl)-N-[(1R,3S,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]benzenesulfonamide?
N-(3,5-dimethylphenyl)-N-[(1R,3S,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]benzenesulfonamide has a molecular weight of 413.58 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethylphenyl)-N-[(1R,3S,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]benzenesulfonamide is sourced from PubChem (CID 154926483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).