(5Z)-8,10-dimethoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-2-benzazocine

C20H23NO4S — CID 101430966

IUPAC(5Z)-8,10-dimethoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-2-benzazocine
SMILESCOc1cc2c(c(OC)c1)CN(S(=O)(=O)c1ccc(C)cc1)CC/C=C\2
InChIInChI=1S/C20H23NO4S/c1-15-7-9-18(10-8-15)26(22,23)21-11-5-4-6-16-12-17(24-2)13-20(25-3)19(16)14-21/h4,6-10,12-13H,5,11,14H2,1-3H3/b6-4-
InChIKeyPELOAQPGBBBKFG-XQRVVYSFSA-N
MW373.47 g/mol
LogP3.62
Rot. Bonds4

About (5Z)-8,10-dimethoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-2-benzazocine

(5Z)-8,10-dimethoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-2-benzazocine (PubChem CID 101430966) has the molecular formula C20H23NO4S and a molecular weight of 373.47 g/mol. Its IUPAC name is (5Z)-8,10-dimethoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-2-benzazocine.

Molecular Properties

Compound Name(5Z)-8,10-dimethoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-2-benzazocine
PubChem CID101430966
Molecular FormulaC20H23NO4S
Molecular Weight373.47 g/mol
Exact Mass373.13
IUPAC Name(5Z)-8,10-dimethoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-2-benzazocine
SMILESCOc1cc2c(c(OC)c1)CN(S(=O)(=O)c1ccc(C)cc1)CC/C=C\2
InChIInChI=1S/C20H23NO4S/c1-15-7-9-18(10-8-15)26(22,23)21-11-5-4-6-16-12-17(24-2)13-20(25-3)19(16)14-21/h4,6-10,12-13H,5,11,14H2,1-3H3/b6-4-
InChIKeyPELOAQPGBBBKFG-XQRVVYSFSA-N
XLogP3.62
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-bromo-4-methoxy-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole
CID 19358371
6-[bis(4-fluorophenyl)methylidene]-1-(4-methylphenyl)sulfonyl-3,7-dihydro-2H-azepine
CID 71483639
6-(4-methoxy-2,6-dimethylphenyl)-3-(4-methylphenyl)sulfonyl-2,4-dihydro-1H-benzo[f]isoquinoline
CID 102289714
1-(3,4-dimethoxyphenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane
CID 26544552
2-(4-chloro-3-nitrophenyl)sulfonyl-6,8-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 71040445
2-(4-methylphenyl)sulfonyl-1,3,4,7,8,9-hexahydrocyclohepta[c]pyridine
CID 11771127
3,6-bis-(4-methylphenyl)sulfonyl-3,6,12-triazabicyclo[6.3.1]dodeca-1(12),8,10-triene
CID 15069694
5-(4-methoxy-2,6-dimethylphenyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-4-ol
CID 101418366
1-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonylpiperazine
CID 798545
1-(2,4-dimethoxyphenyl)sulfonyl-4-(4-methoxyphenyl)sulfonylpiperazine
CID 19684107
3-methoxy-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
CID 16930174
(3R)-N-(2,5-dimethoxyphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 1078448

Frequently Asked Questions

What is the IUPAC name of (5Z)-8,10-dimethoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-2-benzazocine?
The IUPAC name of (5Z)-8,10-dimethoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-2-benzazocine (CID 101430966) is (5Z)-8,10-dimethoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-2-benzazocine.
What is the SMILES notation for (5Z)-8,10-dimethoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-2-benzazocine?
The canonical SMILES for (5Z)-8,10-dimethoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-2-benzazocine is COc1cc2c(c(OC)c1)CN(S(=O)(=O)c1ccc(C)cc1)CC/C=C\2.
What is the InChIKey of (5Z)-8,10-dimethoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-2-benzazocine?
The InChIKey is PELOAQPGBBBKFG-XQRVVYSFSA-N. The full InChI is InChI=1S/C20H23NO4S/c1-15-7-9-18(10-8-15)26(22,23)21-11-5-4-6-16-12-17(24-2)13-20(25-3)19(16)14-21/h4,6-10,12-13H,5,11,14H2,1-3H3/b6-4-.
What are the key properties of (5Z)-8,10-dimethoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-2-benzazocine?
(5Z)-8,10-dimethoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-2-benzazocine has a molecular weight of 373.47 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-8,10-dimethoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-2-benzazocine is sourced from PubChem (CID 101430966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).