(3R,4S)-5-(benzenesulfonyl)-7-methoxy-4-(4-methoxyphenyl)-3,10-dimethyl-9-phenyl-5-azatricyclo[6.2.1.02,6]undec-6-en-11-one

C32H33NO5S — CID 5314185

IUPAC(3R,4S)-5-(benzenesulfonyl)-7-methoxy-4-(4-methoxyphenyl)-3,10-dimethyl-9-phenyl-5-azatricyclo[6.2.1.02,6]undec-6-en-11-one
SMILESCOC1=C2C(C3C(=O)C1C(c1ccccc1)C3C)[C@@H](C)[C@@H](c1ccc(OC)cc1)N2S(=O)(=O)c1ccccc1
InChIInChI=1S/C32H33NO5S/c1-19-25(21-11-7-5-8-12-21)28-31(34)27(19)26-20(2)29(22-15-17-23(37-3)18-16-22)33(30(26)32(28)38-4)39(35,36)24-13-9-6-10-14-24/h5-20,25-29H,1-4H3/t19?,20-,25?,26?,27?,28?,29+/m1/s1
InChIKeyRACDIMDHYVQUKD-BQBROJBBSA-N
MW543.69 g/mol
LogP5.80
Rot. Bonds6

About (3R,4S)-5-(benzenesulfonyl)-7-methoxy-4-(4-methoxyphenyl)-3,10-dimethyl-9-phenyl-5-azatricyclo[6.2.1.02,6]undec-6-en-11-one

(3R,4S)-5-(benzenesulfonyl)-7-methoxy-4-(4-methoxyphenyl)-3,10-dimethyl-9-phenyl-5-azatricyclo[6.2.1.02,6]undec-6-en-11-one (PubChem CID 5314185) has the molecular formula C32H33NO5S and a molecular weight of 543.69 g/mol. Its IUPAC name is (3R,4S)-5-(benzenesulfonyl)-7-methoxy-4-(4-methoxyphenyl)-3,10-dimethyl-9-phenyl-5-azatricyclo[6.2.1.02,6]undec-6-en-11-one.

Molecular Properties

Compound Name(3R,4S)-5-(benzenesulfonyl)-7-methoxy-4-(4-methoxyphenyl)-3,10-dimethyl-9-phenyl-5-azatricyclo[6.2.1.02,6]undec-6-en-11-one
PubChem CID5314185
Molecular FormulaC32H33NO5S
Molecular Weight543.69 g/mol
Exact Mass543.21
IUPAC Name(3R,4S)-5-(benzenesulfonyl)-7-methoxy-4-(4-methoxyphenyl)-3,10-dimethyl-9-phenyl-5-azatricyclo[6.2.1.02,6]undec-6-en-11-one
SMILESCOC1=C2C(C3C(=O)C1C(c1ccccc1)C3C)[C@@H](C)[C@@H](c1ccc(OC)cc1)N2S(=O)(=O)c1ccccc1
InChIInChI=1S/C32H33NO5S/c1-19-25(21-11-7-5-8-12-21)28-31(34)27(19)26-20(2)29(22-15-17-23(37-3)18-16-22)33(30(26)32(28)38-4)39(35,36)24-13-9-6-10-14-24/h5-20,25-29H,1-4H3/t19?,20-,25?,26?,27?,28?,29+/m1/s1
InChIKeyRACDIMDHYVQUKD-BQBROJBBSA-N
XLogP5.80
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.69
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4R)-5-(benzenesulfonyl)-7-methoxy-3,10-dimethyl-4,9-bis(4-methylphenyl)-5-azatricyclo[6.2.1.02,6]undec-6-en-11-one;N-[(2S,3S)-6-methoxy-3-methyl-2-(4-methylphenyl)-2,3-dihydro-1-benzofuran-5-yl]benzenesulfonamide
CID 5314739
1-[(1S,2R,3R,4S)-2,3-dimethyl-4-phenylcyclobutyl]-4-methoxybenzene
CID 134955785
1-[(2R,3R)-1-(benzenesulfonyl)-3-(4-methoxyphenyl)aziridin-2-yl]-2,2-dimethylpropan-1-one
CID 134845785
(3R,4S)-1-(benzenesulfonyl)-3-methoxy-4-phenylazetidin-2-one
CID 16757039
(2S,3S)-1-(benzenesulfonyl)-6-methoxy-2-(4-methoxyphenyl)-3-methyl-2,3-dihydroindol-5-ol
CID 10670062
(6R)-5-(4-methoxyphenyl)sulfonyl-6-phenyl-6H-phenanthridine
CID 69354601
2-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-3-sulfanyl-2,3-dihydroquinolin-4-one
CID 175074316
(2S,4R)-3-(benzenesulfonyl)-2-(4-methoxyphenyl)-4-methyl-1-(4-methylphenyl)sulfonylimidazolidine
CID 28887671
2-(benzenesulfonyl)-3-(4-methoxyphenyl)cyclopropan-1-amine
CID 102569327
(3R,4S)-1,4-bis(4-methoxyphenyl)-3-phenylazetidin-2-one
CID 101388237
1-tert-butyl-3-(4-methoxyphenyl)-4-phenylazetidin-2-one
CID 102287455
2-(benzenesulfonyl)-3-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline
CID 101487948

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-5-(benzenesulfonyl)-7-methoxy-4-(4-methoxyphenyl)-3,10-dimethyl-9-phenyl-5-azatricyclo[6.2.1.02,6]undec-6-en-11-one?
The IUPAC name of (3R,4S)-5-(benzenesulfonyl)-7-methoxy-4-(4-methoxyphenyl)-3,10-dimethyl-9-phenyl-5-azatricyclo[6.2.1.02,6]undec-6-en-11-one (CID 5314185) is (3R,4S)-5-(benzenesulfonyl)-7-methoxy-4-(4-methoxyphenyl)-3,10-dimethyl-9-phenyl-5-azatricyclo[6.2.1.02,6]undec-6-en-11-one.
What is the SMILES notation for (3R,4S)-5-(benzenesulfonyl)-7-methoxy-4-(4-methoxyphenyl)-3,10-dimethyl-9-phenyl-5-azatricyclo[6.2.1.02,6]undec-6-en-11-one?
The canonical SMILES for (3R,4S)-5-(benzenesulfonyl)-7-methoxy-4-(4-methoxyphenyl)-3,10-dimethyl-9-phenyl-5-azatricyclo[6.2.1.02,6]undec-6-en-11-one is COC1=C2C(C3C(=O)C1C(c1ccccc1)C3C)[C@@H](C)[C@@H](c1ccc(OC)cc1)N2S(=O)(=O)c1ccccc1.
What is the InChIKey of (3R,4S)-5-(benzenesulfonyl)-7-methoxy-4-(4-methoxyphenyl)-3,10-dimethyl-9-phenyl-5-azatricyclo[6.2.1.02,6]undec-6-en-11-one?
The InChIKey is RACDIMDHYVQUKD-BQBROJBBSA-N. The full InChI is InChI=1S/C32H33NO5S/c1-19-25(21-11-7-5-8-12-21)28-31(34)27(19)26-20(2)29(22-15-17-23(37-3)18-16-22)33(30(26)32(28)38-4)39(35,36)24-13-9-6-10-14-24/h5-20,25-29H,1-4H3/t19?,20-,25?,26?,27?,28?,29+/m1/s1.
What are the key properties of (3R,4S)-5-(benzenesulfonyl)-7-methoxy-4-(4-methoxyphenyl)-3,10-dimethyl-9-phenyl-5-azatricyclo[6.2.1.02,6]undec-6-en-11-one?
(3R,4S)-5-(benzenesulfonyl)-7-methoxy-4-(4-methoxyphenyl)-3,10-dimethyl-9-phenyl-5-azatricyclo[6.2.1.02,6]undec-6-en-11-one has a molecular weight of 543.69 g/mol, XLogP of 5.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-5-(benzenesulfonyl)-7-methoxy-4-(4-methoxyphenyl)-3,10-dimethyl-9-phenyl-5-azatricyclo[6.2.1.02,6]undec-6-en-11-one is sourced from PubChem (CID 5314185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).