14,14-dimethyl-3,9-bis-(4-methylphenyl)sulfonyl-13,15-dioxa-3,9,19-triazatricyclo[9.6.2.012,17]nonadeca-1(18),11(19),12(17)-triene

C30H37N3O6S2 — CID 12903873

IUPAC14,14-dimethyl-3,9-bis-(4-methylphenyl)sulfonyl-13,15-dioxa-3,9,19-triazatricyclo[9.6.2.012,17]nonadeca-1(18),11(19),12(17)-triene
SMILESCc1ccc(S(=O)(=O)N2CCCCCN(S(=O)(=O)c3ccc(C)cc3)Cc3ncc(c4c3OC(C)(C)OC4)C2)cc1
InChIInChI=1S/C30H37N3O6S2/c1-22-8-12-25(13-9-22)40(34,35)32-16-6-5-7-17-33(41(36,37)26-14-10-23(2)11-15-26)20-28-29-27(24(19-32)18-31-28)21-38-30(3,4)39-29/h8-15,18H,5-7,16-17,19-21H2,1-4H3
InChIKeyMUUOQRURKRVDIH-UHFFFAOYSA-N
MW599.78 g/mol
LogP4.91
Rot. Bonds4

About 14,14-dimethyl-3,9-bis-(4-methylphenyl)sulfonyl-13,15-dioxa-3,9,19-triazatricyclo[9.6.2.012,17]nonadeca-1(18),11(19),12(17)-triene

14,14-dimethyl-3,9-bis-(4-methylphenyl)sulfonyl-13,15-dioxa-3,9,19-triazatricyclo[9.6.2.012,17]nonadeca-1(18),11(19),12(17)-triene (PubChem CID 12903873) has the molecular formula C30H37N3O6S2 and a molecular weight of 599.78 g/mol. Its IUPAC name is 14,14-dimethyl-3,9-bis-(4-methylphenyl)sulfonyl-13,15-dioxa-3,9,19-triazatricyclo[9.6.2.012,17]nonadeca-1(18),11(19),12(17)-triene.

Molecular Properties

Compound Name14,14-dimethyl-3,9-bis-(4-methylphenyl)sulfonyl-13,15-dioxa-3,9,19-triazatricyclo[9.6.2.012,17]nonadeca-1(18),11(19),12(17)-triene
PubChem CID12903873
Molecular FormulaC30H37N3O6S2
Molecular Weight599.78 g/mol
Exact Mass599.21
IUPAC Name14,14-dimethyl-3,9-bis-(4-methylphenyl)sulfonyl-13,15-dioxa-3,9,19-triazatricyclo[9.6.2.012,17]nonadeca-1(18),11(19),12(17)-triene
SMILESCc1ccc(S(=O)(=O)N2CCCCCN(S(=O)(=O)c3ccc(C)cc3)Cc3ncc(c4c3OC(C)(C)OC4)C2)cc1
InChIInChI=1S/C30H37N3O6S2/c1-22-8-12-25(13-9-22)40(34,35)32-16-6-5-7-17-33(41(36,37)26-14-10-23(2)11-15-26)20-28-29-27(24(19-32)18-31-28)21-38-30(3,4)39-29/h8-15,18H,5-7,16-17,19-21H2,1-4H3
InChIKeyMUUOQRURKRVDIH-UHFFFAOYSA-N
XLogP4.91
TPSA106.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.78
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 14,14-dimethyl-3,9-bis-(4-methylphenyl)sulfonyl-13,15-dioxa-3,9,19-triazatricyclo[9.6.2.012,17]nonadeca-1(18),11(19),12(17)-triene with MolForge

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Related Compounds

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CID 102521195
6-(4-methylphenyl)sulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 90621137
(11E)-1-(4-methylphenyl)sulfonyl-1-azacyclohenicos-11-ene
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4-methyl-N'-(5-piperidin-1-ylsulfonyl-2-pyridinyl)benzenesulfonohydrazide
CID 31580125
(8Z)-1,6-bis-(4-methylphenyl)sulfonyl-2,3,4,5,7,10-hexahydro-1,6-diazecine
CID 102269003
1-(4-methylphenyl)sulfonyl-4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)-1,4-diazepane
CID 16567822
3-(4-methylphenyl)sulfonyl-7,8,16,17-tetraoxa-3-azadispiro[5.2.69.26]heptadecane
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3,6-bis-(4-methylphenyl)sulfonyl-3,6,12-triazabicyclo[6.3.1]dodeca-1(12),8,10-triene
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1-[(6-chloro-3-pyridinyl)sulfonyl]-4-(4-methylphenyl)sulfonylpiperazine
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Frequently Asked Questions

What is the IUPAC name of 14,14-dimethyl-3,9-bis-(4-methylphenyl)sulfonyl-13,15-dioxa-3,9,19-triazatricyclo[9.6.2.012,17]nonadeca-1(18),11(19),12(17)-triene?
The IUPAC name of 14,14-dimethyl-3,9-bis-(4-methylphenyl)sulfonyl-13,15-dioxa-3,9,19-triazatricyclo[9.6.2.012,17]nonadeca-1(18),11(19),12(17)-triene (CID 12903873) is 14,14-dimethyl-3,9-bis-(4-methylphenyl)sulfonyl-13,15-dioxa-3,9,19-triazatricyclo[9.6.2.012,17]nonadeca-1(18),11(19),12(17)-triene.
What is the SMILES notation for 14,14-dimethyl-3,9-bis-(4-methylphenyl)sulfonyl-13,15-dioxa-3,9,19-triazatricyclo[9.6.2.012,17]nonadeca-1(18),11(19),12(17)-triene?
The canonical SMILES for 14,14-dimethyl-3,9-bis-(4-methylphenyl)sulfonyl-13,15-dioxa-3,9,19-triazatricyclo[9.6.2.012,17]nonadeca-1(18),11(19),12(17)-triene is Cc1ccc(S(=O)(=O)N2CCCCCN(S(=O)(=O)c3ccc(C)cc3)Cc3ncc(c4c3OC(C)(C)OC4)C2)cc1.
What is the InChIKey of 14,14-dimethyl-3,9-bis-(4-methylphenyl)sulfonyl-13,15-dioxa-3,9,19-triazatricyclo[9.6.2.012,17]nonadeca-1(18),11(19),12(17)-triene?
The InChIKey is MUUOQRURKRVDIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O6S2/c1-22-8-12-25(13-9-22)40(34,35)32-16-6-5-7-17-33(41(36,37)26-14-10-23(2)11-15-26)20-28-29-27(24(19-32)18-31-28)21-38-30(3,4)39-29/h8-15,18H,5-7,16-17,19-21H2,1-4H3.
What are the key properties of 14,14-dimethyl-3,9-bis-(4-methylphenyl)sulfonyl-13,15-dioxa-3,9,19-triazatricyclo[9.6.2.012,17]nonadeca-1(18),11(19),12(17)-triene?
14,14-dimethyl-3,9-bis-(4-methylphenyl)sulfonyl-13,15-dioxa-3,9,19-triazatricyclo[9.6.2.012,17]nonadeca-1(18),11(19),12(17)-triene has a molecular weight of 599.78 g/mol, XLogP of 4.91, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 14,14-dimethyl-3,9-bis-(4-methylphenyl)sulfonyl-13,15-dioxa-3,9,19-triazatricyclo[9.6.2.012,17]nonadeca-1(18),11(19),12(17)-triene is sourced from PubChem (CID 12903873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).