9,10-dimethoxy-4-(4-methylphenyl)sulfonyl-4,14-diazapentacyclo[11.7.0.01,5.07,12.015,20]icosa-7,9,11,15,17,19-hexaene

C27H28N2O4S — CID 134112761

IUPAC9,10-dimethoxy-4-(4-methylphenyl)sulfonyl-4,14-diazapentacyclo[11.7.0.01,5.07,12.015,20]icosa-7,9,11,15,17,19-hexaene
SMILESCOc1cc2c(cc1OC)C1Nc3ccccc3C13CCN(S(=O)(=O)c1ccc(C)cc1)C3C2
InChIInChI=1S/C27H28N2O4S/c1-17-8-10-19(11-9-17)34(30,31)29-13-12-27-21-6-4-5-7-22(21)28-26(27)20-16-24(33-3)23(32-2)14-18(20)15-25(27)29/h4-11,14,16,25-26,28H,12-13,15H2,1-3H3
InChIKeyOTEOVZJUJAVANP-UHFFFAOYSA-N
MW476.60 g/mol
LogP4.44
Rot. Bonds4

About 9,10-dimethoxy-4-(4-methylphenyl)sulfonyl-4,14-diazapentacyclo[11.7.0.01,5.07,12.015,20]icosa-7,9,11,15,17,19-hexaene

9,10-dimethoxy-4-(4-methylphenyl)sulfonyl-4,14-diazapentacyclo[11.7.0.01,5.07,12.015,20]icosa-7,9,11,15,17,19-hexaene (PubChem CID 134112761) has the molecular formula C27H28N2O4S and a molecular weight of 476.60 g/mol. Its IUPAC name is 9,10-dimethoxy-4-(4-methylphenyl)sulfonyl-4,14-diazapentacyclo[11.7.0.01,5.07,12.015,20]icosa-7,9,11,15,17,19-hexaene.

Molecular Properties

Compound Name9,10-dimethoxy-4-(4-methylphenyl)sulfonyl-4,14-diazapentacyclo[11.7.0.01,5.07,12.015,20]icosa-7,9,11,15,17,19-hexaene
PubChem CID134112761
Molecular FormulaC27H28N2O4S
Molecular Weight476.60 g/mol
Exact Mass476.18
IUPAC Name9,10-dimethoxy-4-(4-methylphenyl)sulfonyl-4,14-diazapentacyclo[11.7.0.01,5.07,12.015,20]icosa-7,9,11,15,17,19-hexaene
SMILESCOc1cc2c(cc1OC)C1Nc3ccccc3C13CCN(S(=O)(=O)c1ccc(C)cc1)C3C2
InChIInChI=1S/C27H28N2O4S/c1-17-8-10-19(11-9-17)34(30,31)29-13-12-27-21-6-4-5-7-22(21)28-26(27)20-16-24(33-3)23(32-2)14-18(20)15-25(27)29/h4-11,14,16,25-26,28H,12-13,15H2,1-3H3
InChIKeyOTEOVZJUJAVANP-UHFFFAOYSA-N
XLogP4.44
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 9,10-dimethoxy-4-(4-methylphenyl)sulfonyl-4,14-diazapentacyclo[11.7.0.01,5.07,12.015,20]icosa-7,9,11,15,17,19-hexaene with MolForge

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Related Compounds

(2R)-2-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine
CID 124500770
(3aS,8bR)-8b-(3-methylphenyl)-3-(4-methylphenyl)sulfonyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole
CID 134847216
6,7-dimethoxy-1-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 101411510
(2S)-2-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpiperidine
CID 124500797
(4S,5R)-4-benzyl-7,8-dimethoxy-5-methyl-3-(4-methylphenyl)sulfonyl-1,2,4,5-tetrahydro-3-benzazepine
CID 122373374
(8bR)-3-(4-methylphenyl)sulfonyl-8b-[(1S)-1-phenylprop-2-enyl]-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole
CID 138973173
(3aR,9aR)-8-methoxy-3a-[(3-methoxyphenyl)methyl]-1-(4-methylphenyl)sulfonyl-3,4,9,9a-tetrahydro-2H-benzo[f]indole
CID 102053995
(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
(2S)-2-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)sulfonyl-1,3-thiazolidine
CID 1111409
(4R)-6,7-dimethoxy-2-(4-methylphenyl)sulfonyl-4-phenyl-3,4-dihydro-1H-isoquinoline
CID 132567914
(3aS,8bR)-7-fluoro-3-(4-methylphenyl)sulfonyl-8b-phenyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole
CID 134847215
(2R)-1-(3,4-dimethoxyphenyl)sulfonyl-2-(2-methylphenyl)pyrrolidine
CID 51856148

Frequently Asked Questions

What is the IUPAC name of 9,10-dimethoxy-4-(4-methylphenyl)sulfonyl-4,14-diazapentacyclo[11.7.0.01,5.07,12.015,20]icosa-7,9,11,15,17,19-hexaene?
The IUPAC name of 9,10-dimethoxy-4-(4-methylphenyl)sulfonyl-4,14-diazapentacyclo[11.7.0.01,5.07,12.015,20]icosa-7,9,11,15,17,19-hexaene (CID 134112761) is 9,10-dimethoxy-4-(4-methylphenyl)sulfonyl-4,14-diazapentacyclo[11.7.0.01,5.07,12.015,20]icosa-7,9,11,15,17,19-hexaene.
What is the SMILES notation for 9,10-dimethoxy-4-(4-methylphenyl)sulfonyl-4,14-diazapentacyclo[11.7.0.01,5.07,12.015,20]icosa-7,9,11,15,17,19-hexaene?
The canonical SMILES for 9,10-dimethoxy-4-(4-methylphenyl)sulfonyl-4,14-diazapentacyclo[11.7.0.01,5.07,12.015,20]icosa-7,9,11,15,17,19-hexaene is COc1cc2c(cc1OC)C1Nc3ccccc3C13CCN(S(=O)(=O)c1ccc(C)cc1)C3C2.
What is the InChIKey of 9,10-dimethoxy-4-(4-methylphenyl)sulfonyl-4,14-diazapentacyclo[11.7.0.01,5.07,12.015,20]icosa-7,9,11,15,17,19-hexaene?
The InChIKey is OTEOVZJUJAVANP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O4S/c1-17-8-10-19(11-9-17)34(30,31)29-13-12-27-21-6-4-5-7-22(21)28-26(27)20-16-24(33-3)23(32-2)14-18(20)15-25(27)29/h4-11,14,16,25-26,28H,12-13,15H2,1-3H3.
What are the key properties of 9,10-dimethoxy-4-(4-methylphenyl)sulfonyl-4,14-diazapentacyclo[11.7.0.01,5.07,12.015,20]icosa-7,9,11,15,17,19-hexaene?
9,10-dimethoxy-4-(4-methylphenyl)sulfonyl-4,14-diazapentacyclo[11.7.0.01,5.07,12.015,20]icosa-7,9,11,15,17,19-hexaene has a molecular weight of 476.60 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-dimethoxy-4-(4-methylphenyl)sulfonyl-4,14-diazapentacyclo[11.7.0.01,5.07,12.015,20]icosa-7,9,11,15,17,19-hexaene is sourced from PubChem (CID 134112761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).