methyl (3S)-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydrobenzo[h][2]benzazepine-3-carboxylate

C23H23NO4S — CID 25213447

IUPACmethyl (3S)-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydrobenzo[h][2]benzazepine-3-carboxylate
SMILESCOC(=O)[C@@H]1CCc2cc3ccccc3cc2CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H23NO4S/c1-16-7-10-21(11-8-16)29(26,27)24-15-20-14-18-6-4-3-5-17(18)13-19(20)9-12-22(24)23(25)28-2/h3-8,10-11,13-14,22H,9,12,15H2,1-2H3/t22-/m0/s1
InChIKeyZVDIQXXZJJXGLW-QFIPXVFZSA-N
MW409.51 g/mol
LogP3.83
Rot. Bonds3

About methyl (3S)-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydrobenzo[h][2]benzazepine-3-carboxylate

methyl (3S)-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydrobenzo[h][2]benzazepine-3-carboxylate (PubChem CID 25213447) has the molecular formula C23H23NO4S and a molecular weight of 409.51 g/mol. Its IUPAC name is methyl (3S)-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydrobenzo[h][2]benzazepine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydrobenzo[h][2]benzazepine-3-carboxylate
PubChem CID25213447
Molecular FormulaC23H23NO4S
Molecular Weight409.51 g/mol
Exact Mass409.13
IUPAC Namemethyl (3S)-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydrobenzo[h][2]benzazepine-3-carboxylate
SMILESCOC(=O)[C@@H]1CCc2cc3ccccc3cc2CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H23NO4S/c1-16-7-10-21(11-8-16)29(26,27)24-15-20-14-18-6-4-3-5-17(18)13-19(20)9-12-22(24)23(25)28-2/h3-8,10-11,13-14,22H,9,12,15H2,1-2H3/t22-/m0/s1
InChIKeyZVDIQXXZJJXGLW-QFIPXVFZSA-N
XLogP3.83
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2R)-1-(4-methylphenyl)sulfonylazetidine-2-carboxylate
CID 102306773
methyl 4-(4-hydroxyphenyl)sulfonyl-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate
CID 18612959
methyl 1-(4-methylphenyl)sulfonyl-2,3,4,7-tetrahydroazepine-2-carboxylate
CID 101422096
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[(3R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone
CID 2304459
methyl (3R)-2-(benzenesulfonyl)-7-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 101406468
6-methoxycarbonyl-1-naphthalen-2-ylsulfonylpiperidine-3-carboxylic acid
CID 69429564
methyl 4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 76663943
methyl 1-(benzenesulfonyl)pyrrolidine-2-carboxylate
CID 610805
ethyl 2-(4-methylphenyl)sulfonyl-7-phenyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 10917091
methyl (3S)-2-(4-methylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 57392056
methyl (2S,4R)-4-hydroxy-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidine-2-carboxylate
CID 15386103
methyl 4,4-difluoro-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 67231647

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydrobenzo[h][2]benzazepine-3-carboxylate?
The IUPAC name of methyl (3S)-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydrobenzo[h][2]benzazepine-3-carboxylate (CID 25213447) is methyl (3S)-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydrobenzo[h][2]benzazepine-3-carboxylate.
What is the SMILES notation for methyl (3S)-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydrobenzo[h][2]benzazepine-3-carboxylate?
The canonical SMILES for methyl (3S)-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydrobenzo[h][2]benzazepine-3-carboxylate is COC(=O)[C@@H]1CCc2cc3ccccc3cc2CN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl (3S)-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydrobenzo[h][2]benzazepine-3-carboxylate?
The InChIKey is ZVDIQXXZJJXGLW-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H23NO4S/c1-16-7-10-21(11-8-16)29(26,27)24-15-20-14-18-6-4-3-5-17(18)13-19(20)9-12-22(24)23(25)28-2/h3-8,10-11,13-14,22H,9,12,15H2,1-2H3/t22-/m0/s1.
What are the key properties of methyl (3S)-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydrobenzo[h][2]benzazepine-3-carboxylate?
methyl (3S)-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydrobenzo[h][2]benzazepine-3-carboxylate has a molecular weight of 409.51 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydrobenzo[h][2]benzazepine-3-carboxylate is sourced from PubChem (CID 25213447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).