(4S,5R)-4-benzyl-7,8-dimethoxy-5-methyl-3-(4-methylphenyl)sulfonyl-1,2,4,5-tetrahydro-3-benzazepine

C27H31NO4S — CID 122373374

IUPAC(4S,5R)-4-benzyl-7,8-dimethoxy-5-methyl-3-(4-methylphenyl)sulfonyl-1,2,4,5-tetrahydro-3-benzazepine
SMILESCOc1cc2c(cc1OC)[C@@H](C)[C@H](Cc1ccccc1)N(S(=O)(=O)c1ccc(C)cc1)CC2
InChIInChI=1S/C27H31NO4S/c1-19-10-12-23(13-11-19)33(29,30)28-15-14-22-17-26(31-3)27(32-4)18-24(22)20(2)25(28)16-21-8-6-5-7-9-21/h5-13,17-18,20,25H,14-16H2,1-4H3/t20-,25+/m1/s1
InChIKeyAJOISEKVKMONPM-NLFFAJNJSA-N
MW465.62 g/mol
LogP4.97
Rot. Bonds6

About (4S,5R)-4-benzyl-7,8-dimethoxy-5-methyl-3-(4-methylphenyl)sulfonyl-1,2,4,5-tetrahydro-3-benzazepine

(4S,5R)-4-benzyl-7,8-dimethoxy-5-methyl-3-(4-methylphenyl)sulfonyl-1,2,4,5-tetrahydro-3-benzazepine (PubChem CID 122373374) has the molecular formula C27H31NO4S and a molecular weight of 465.62 g/mol. Its IUPAC name is (4S,5R)-4-benzyl-7,8-dimethoxy-5-methyl-3-(4-methylphenyl)sulfonyl-1,2,4,5-tetrahydro-3-benzazepine.

Molecular Properties

Compound Name(4S,5R)-4-benzyl-7,8-dimethoxy-5-methyl-3-(4-methylphenyl)sulfonyl-1,2,4,5-tetrahydro-3-benzazepine
PubChem CID122373374
Molecular FormulaC27H31NO4S
Molecular Weight465.62 g/mol
Exact Mass465.20
IUPAC Name(4S,5R)-4-benzyl-7,8-dimethoxy-5-methyl-3-(4-methylphenyl)sulfonyl-1,2,4,5-tetrahydro-3-benzazepine
SMILESCOc1cc2c(cc1OC)[C@@H](C)[C@H](Cc1ccccc1)N(S(=O)(=O)c1ccc(C)cc1)CC2
InChIInChI=1S/C27H31NO4S/c1-19-10-12-23(13-11-19)33(29,30)28-15-14-22-17-26(31-3)27(32-4)18-24(22)20(2)25(28)16-21-8-6-5-7-9-21/h5-13,17-18,20,25H,14-16H2,1-4H3/t20-,25+/m1/s1
InChIKeyAJOISEKVKMONPM-NLFFAJNJSA-N
XLogP4.97
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.62
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4S,5R)-4-benzyl-7,8-dimethoxy-5-methyl-3-(4-methylphenyl)sulfonyl-1,2,4,5-tetrahydro-3-benzazepine with MolForge

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Related Compounds

2-(benzenesulfonyl)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 20787863
6,7-dimethoxy-1-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 101411510
6,7-dimethoxy-2-(4-methoxyphenyl)sulfonyl-1-methyl-3,4-dihydro-1H-isoquinoline
CID 3726602
(1S)-2-(4-fluorophenyl)sulfonyl-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline
CID 6975909
(1S)-2-(4-chlorophenyl)sulfonyl-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline
CID 6976483
(1S)-2-(4-bromophenyl)sulfonyl-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline
CID 40943895
1-[6,7-dimethoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]indole-3-carbaldehyde
CID 138970855
(2R,3R,11bS)-2-[[6,7-dimethoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
CID 138531807
N-[4-[[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]acetamide
CID 6572776
2-[6,7-diethoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 46274581
methyl (4R,5R)-5-benzyl-7,8-dimethoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine-4-carboxylate
CID 56850624
(4R)-6,7-dimethoxy-2-(4-methylphenyl)sulfonyl-4-phenyl-3,4-dihydro-1H-isoquinoline
CID 132567914

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-benzyl-7,8-dimethoxy-5-methyl-3-(4-methylphenyl)sulfonyl-1,2,4,5-tetrahydro-3-benzazepine?
The IUPAC name of (4S,5R)-4-benzyl-7,8-dimethoxy-5-methyl-3-(4-methylphenyl)sulfonyl-1,2,4,5-tetrahydro-3-benzazepine (CID 122373374) is (4S,5R)-4-benzyl-7,8-dimethoxy-5-methyl-3-(4-methylphenyl)sulfonyl-1,2,4,5-tetrahydro-3-benzazepine.
What is the SMILES notation for (4S,5R)-4-benzyl-7,8-dimethoxy-5-methyl-3-(4-methylphenyl)sulfonyl-1,2,4,5-tetrahydro-3-benzazepine?
The canonical SMILES for (4S,5R)-4-benzyl-7,8-dimethoxy-5-methyl-3-(4-methylphenyl)sulfonyl-1,2,4,5-tetrahydro-3-benzazepine is COc1cc2c(cc1OC)[C@@H](C)[C@H](Cc1ccccc1)N(S(=O)(=O)c1ccc(C)cc1)CC2.
What is the InChIKey of (4S,5R)-4-benzyl-7,8-dimethoxy-5-methyl-3-(4-methylphenyl)sulfonyl-1,2,4,5-tetrahydro-3-benzazepine?
The InChIKey is AJOISEKVKMONPM-NLFFAJNJSA-N. The full InChI is InChI=1S/C27H31NO4S/c1-19-10-12-23(13-11-19)33(29,30)28-15-14-22-17-26(31-3)27(32-4)18-24(22)20(2)25(28)16-21-8-6-5-7-9-21/h5-13,17-18,20,25H,14-16H2,1-4H3/t20-,25+/m1/s1.
What are the key properties of (4S,5R)-4-benzyl-7,8-dimethoxy-5-methyl-3-(4-methylphenyl)sulfonyl-1,2,4,5-tetrahydro-3-benzazepine?
(4S,5R)-4-benzyl-7,8-dimethoxy-5-methyl-3-(4-methylphenyl)sulfonyl-1,2,4,5-tetrahydro-3-benzazepine has a molecular weight of 465.62 g/mol, XLogP of 4.97, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-benzyl-7,8-dimethoxy-5-methyl-3-(4-methylphenyl)sulfonyl-1,2,4,5-tetrahydro-3-benzazepine is sourced from PubChem (CID 122373374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).