methyl (7aS,10aS)-9-(4-methylphenyl)sulfonyl-7a,8,10,11-tetrahydro-7H-naphtho[1,2-f]isoindole-10a-carboxylate

C25H25NO4S — CID 164665972

IUPACmethyl (7aS,10aS)-9-(4-methylphenyl)sulfonyl-7a,8,10,11-tetrahydro-7H-naphtho[1,2-f]isoindole-10a-carboxylate
SMILESCOC(=O)[C@@]12Cc3c(ccc4ccccc34)C[C@@H]1CN(S(=O)(=O)c1ccc(C)cc1)C2
InChIInChI=1S/C25H25NO4S/c1-17-7-11-21(12-8-17)31(28,29)26-15-20-13-19-10-9-18-5-3-4-6-22(18)23(19)14-25(20,16-26)24(27)30-2/h3-12,20H,13-16H2,1-2H3/t20-,25-/m1/s1
InChIKeyOGUZDJXRGVNZOQ-CJFMBICVSA-N
MW435.55 g/mol
LogP3.73
Rot. Bonds3

About methyl (7aS,10aS)-9-(4-methylphenyl)sulfonyl-7a,8,10,11-tetrahydro-7H-naphtho[1,2-f]isoindole-10a-carboxylate

methyl (7aS,10aS)-9-(4-methylphenyl)sulfonyl-7a,8,10,11-tetrahydro-7H-naphtho[1,2-f]isoindole-10a-carboxylate (PubChem CID 164665972) has the molecular formula C25H25NO4S and a molecular weight of 435.55 g/mol. Its IUPAC name is methyl (7aS,10aS)-9-(4-methylphenyl)sulfonyl-7a,8,10,11-tetrahydro-7H-naphtho[1,2-f]isoindole-10a-carboxylate.

Molecular Properties

Compound Namemethyl (7aS,10aS)-9-(4-methylphenyl)sulfonyl-7a,8,10,11-tetrahydro-7H-naphtho[1,2-f]isoindole-10a-carboxylate
PubChem CID164665972
Molecular FormulaC25H25NO4S
Molecular Weight435.55 g/mol
Exact Mass435.15
IUPAC Namemethyl (7aS,10aS)-9-(4-methylphenyl)sulfonyl-7a,8,10,11-tetrahydro-7H-naphtho[1,2-f]isoindole-10a-carboxylate
SMILESCOC(=O)[C@@]12Cc3c(ccc4ccccc34)C[C@@H]1CN(S(=O)(=O)c1ccc(C)cc1)C2
InChIInChI=1S/C25H25NO4S/c1-17-7-11-21(12-8-17)31(28,29)26-15-20-13-19-10-9-18-5-3-4-6-22(18)23(19)14-25(20,16-26)24(27)30-2/h3-12,20H,13-16H2,1-2H3/t20-,25-/m1/s1
InChIKeyOGUZDJXRGVNZOQ-CJFMBICVSA-N
XLogP3.73
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (7aS,10aS)-9-(4-methylphenyl)sulfonyl-7a,8,10,11-tetrahydro-7H-naphtho[1,2-f]isoindole-10a-carboxylate with MolForge

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Related Compounds

6,7-dimethylidene-3-(4-methylphenyl)sulfonyl-1-naphthalen-1-yl-3-azabicyclo[3.1.1]heptane
CID 101471695
(3aR,6aS)-2-(4-methylphenyl)sulfonyl-3a-naphthalen-2-ylsulfanyl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-one
CID 142858131
methyl (2S,3R)-1-(4-methylphenyl)sulfonyl-3-naphthalen-1-ylaziridine-2-carboxylate
CID 101217309
(3R)-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-benzo[h]isoquinoline-3-carboxylic acid
CID 67570196
(4S,5R)-5-amino-3,3-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-4-ol
CID 98106436
methyl 4-[4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine-3-carbonyl]benzoate
CID 155664870
13,18-bis-(4-methylphenyl)sulfonyl-13,18-diazaheptacyclo[15.11.0.02,14.03,12.04,9.019,28.022,27]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaene
CID 177415197
(3R)-1-(4-methylphenyl)sulfonyl-N-naphthalen-1-ylpiperidine-3-carboxamide
CID 1078452
methyl 2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-4-yl]acetate
CID 102334192
5,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-3-ol
CID 52950936
methyl (12bS)-1-ethyl-12-(4-methylphenyl)sulfonyl-2-oxo-4,6,7,12b-tetrahydro-3H-indolo[2,3-a]quinolizine-1-carboxylate
CID 102277029
3-(4-methylphenyl)sulfonyl-5-phenyl-4,5-dihydro-1H-benzo[g][3]benzazepin-2-one
CID 155907204

Frequently Asked Questions

What is the IUPAC name of methyl (7aS,10aS)-9-(4-methylphenyl)sulfonyl-7a,8,10,11-tetrahydro-7H-naphtho[1,2-f]isoindole-10a-carboxylate?
The IUPAC name of methyl (7aS,10aS)-9-(4-methylphenyl)sulfonyl-7a,8,10,11-tetrahydro-7H-naphtho[1,2-f]isoindole-10a-carboxylate (CID 164665972) is methyl (7aS,10aS)-9-(4-methylphenyl)sulfonyl-7a,8,10,11-tetrahydro-7H-naphtho[1,2-f]isoindole-10a-carboxylate.
What is the SMILES notation for methyl (7aS,10aS)-9-(4-methylphenyl)sulfonyl-7a,8,10,11-tetrahydro-7H-naphtho[1,2-f]isoindole-10a-carboxylate?
The canonical SMILES for methyl (7aS,10aS)-9-(4-methylphenyl)sulfonyl-7a,8,10,11-tetrahydro-7H-naphtho[1,2-f]isoindole-10a-carboxylate is COC(=O)[C@@]12Cc3c(ccc4ccccc34)C[C@@H]1CN(S(=O)(=O)c1ccc(C)cc1)C2.
What is the InChIKey of methyl (7aS,10aS)-9-(4-methylphenyl)sulfonyl-7a,8,10,11-tetrahydro-7H-naphtho[1,2-f]isoindole-10a-carboxylate?
The InChIKey is OGUZDJXRGVNZOQ-CJFMBICVSA-N. The full InChI is InChI=1S/C25H25NO4S/c1-17-7-11-21(12-8-17)31(28,29)26-15-20-13-19-10-9-18-5-3-4-6-22(18)23(19)14-25(20,16-26)24(27)30-2/h3-12,20H,13-16H2,1-2H3/t20-,25-/m1/s1.
What are the key properties of methyl (7aS,10aS)-9-(4-methylphenyl)sulfonyl-7a,8,10,11-tetrahydro-7H-naphtho[1,2-f]isoindole-10a-carboxylate?
methyl (7aS,10aS)-9-(4-methylphenyl)sulfonyl-7a,8,10,11-tetrahydro-7H-naphtho[1,2-f]isoindole-10a-carboxylate has a molecular weight of 435.55 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7aS,10aS)-9-(4-methylphenyl)sulfonyl-7a,8,10,11-tetrahydro-7H-naphtho[1,2-f]isoindole-10a-carboxylate is sourced from PubChem (CID 164665972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).