11-(4-methylphenyl)sulfonyl-6,7,8,9,10,12-hexahydrobenzo[c][1,5]benzoxazocine

C21H23NO3S — CID 25137087

IUPAC11-(4-methylphenyl)sulfonyl-6,7,8,9,10,12-hexahydrobenzo[c][1,5]benzoxazocine
SMILESCc1ccc(S(=O)(=O)N2Cc3ccccc3OCC3=C2CCCC3)cc1
InChIInChI=1S/C21H23NO3S/c1-16-10-12-19(13-11-16)26(23,24)22-14-17-6-3-5-9-21(17)25-15-18-7-2-4-8-20(18)22/h3,5-6,9-13H,2,4,7-8,14-15H2,1H3
InChIKeyGFXUESUXHWIFRK-UHFFFAOYSA-N
MW369.49 g/mol
LogP4.41
Rot. Bonds2

About 11-(4-methylphenyl)sulfonyl-6,7,8,9,10,12-hexahydrobenzo[c][1,5]benzoxazocine

11-(4-methylphenyl)sulfonyl-6,7,8,9,10,12-hexahydrobenzo[c][1,5]benzoxazocine (PubChem CID 25137087) has the molecular formula C21H23NO3S and a molecular weight of 369.49 g/mol. Its IUPAC name is 11-(4-methylphenyl)sulfonyl-6,7,8,9,10,12-hexahydrobenzo[c][1,5]benzoxazocine.

Molecular Properties

Compound Name11-(4-methylphenyl)sulfonyl-6,7,8,9,10,12-hexahydrobenzo[c][1,5]benzoxazocine
PubChem CID25137087
Molecular FormulaC21H23NO3S
Molecular Weight369.49 g/mol
Exact Mass369.14
IUPAC Name11-(4-methylphenyl)sulfonyl-6,7,8,9,10,12-hexahydrobenzo[c][1,5]benzoxazocine
SMILESCc1ccc(S(=O)(=O)N2Cc3ccccc3OCC3=C2CCCC3)cc1
InChIInChI=1S/C21H23NO3S/c1-16-10-12-19(13-11-16)26(23,24)22-14-17-6-3-5-9-21(17)25-15-18-7-2-4-8-20(18)22/h3,5-6,9-13H,2,4,7-8,14-15H2,1H3
InChIKeyGFXUESUXHWIFRK-UHFFFAOYSA-N
XLogP4.41
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-methylidene-4-(4-methylphenyl)sulfonyl-5H-1,4-benzoxazepine
CID 25136623
1,4-bis-(4-methylphenyl)sulfonyl-3,5,6,7-tetrahydro-2H-pyrrolo[3,2-b]pyridine
CID 101444934
3,4-dihydro-2H-chromene;4-methylbenzenesulfonic acid
CID 86612270
2-(4-bromophenyl)sulfonyl-4-(4-methylphenyl)-1,4-dihydroisoquinolin-3-one
CID 138973498
2-(4-methylphenyl)sulfonyl-3,4-dihydroisoquinolin-1-one
CID 11472135
2,3-dihydro-1-benzofuran;methyl 4-methylbenzenesulfonate
CID 87756103
2-(4-methylphenyl)sulfonyl-4,5-dihydro-1H-3lambda6,2-benzothiazepine 3,3-dioxide
CID 14947421
1-(4-methylphenyl)sulfonyl-3-phenyl-2H-quinoline
CID 175302706
1-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-6,1-benzoxazonin-7-one
CID 102529621
2-chloro-5-(4-methylphenyl)sulfonyl-6H-phenanthridine
CID 56927367
(3Z)-1,6-bis-(4-methylphenyl)sulfonyl-5,7-dihydro-2H-1,6-benzodiazonine
CID 132608825
4-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydropyridin-6-one
CID 164898045

Frequently Asked Questions

What is the IUPAC name of 11-(4-methylphenyl)sulfonyl-6,7,8,9,10,12-hexahydrobenzo[c][1,5]benzoxazocine?
The IUPAC name of 11-(4-methylphenyl)sulfonyl-6,7,8,9,10,12-hexahydrobenzo[c][1,5]benzoxazocine (CID 25137087) is 11-(4-methylphenyl)sulfonyl-6,7,8,9,10,12-hexahydrobenzo[c][1,5]benzoxazocine.
What is the SMILES notation for 11-(4-methylphenyl)sulfonyl-6,7,8,9,10,12-hexahydrobenzo[c][1,5]benzoxazocine?
The canonical SMILES for 11-(4-methylphenyl)sulfonyl-6,7,8,9,10,12-hexahydrobenzo[c][1,5]benzoxazocine is Cc1ccc(S(=O)(=O)N2Cc3ccccc3OCC3=C2CCCC3)cc1.
What is the InChIKey of 11-(4-methylphenyl)sulfonyl-6,7,8,9,10,12-hexahydrobenzo[c][1,5]benzoxazocine?
The InChIKey is GFXUESUXHWIFRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3S/c1-16-10-12-19(13-11-16)26(23,24)22-14-17-6-3-5-9-21(17)25-15-18-7-2-4-8-20(18)22/h3,5-6,9-13H,2,4,7-8,14-15H2,1H3.
What are the key properties of 11-(4-methylphenyl)sulfonyl-6,7,8,9,10,12-hexahydrobenzo[c][1,5]benzoxazocine?
11-(4-methylphenyl)sulfonyl-6,7,8,9,10,12-hexahydrobenzo[c][1,5]benzoxazocine has a molecular weight of 369.49 g/mol, XLogP of 4.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4-methylphenyl)sulfonyl-6,7,8,9,10,12-hexahydrobenzo[c][1,5]benzoxazocine is sourced from PubChem (CID 25137087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).