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

C40H28N2O4S2 — CID 177415197

IUPAC13,18-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
SMILESCc1ccc(S(=O)(=O)n2c3ccc4ccccc4c3c3c4c5c6ccccc6ccc5n(S(=O)(=O)c5ccc(C)cc5)c4ccc32)cc1
InChIInChI=1S/C40H28N2O4S2/c1-25-11-17-29(18-12-25)47(43,44)41-33-21-15-27-7-3-5-9-31(27)37(33)39-35(41)23-24-36-40(39)38-32-10-6-4-8-28(32)16-22-34(38)42(36)48(45,46)30-19-13-26(2)14-20-30/h3-24H,1-2H3
InChIKeyOWUNCTYIFBTHDH-UHFFFAOYSA-N
MW664.81 g/mol
LogP9.30
Rot. Bonds4

About 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

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 (PubChem CID 177415197) has the molecular formula C40H28N2O4S2 and a molecular weight of 664.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name13,18-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
PubChem CID177415197
Molecular FormulaC40H28N2O4S2
Molecular Weight664.81 g/mol
Exact Mass664.15
IUPAC Name13,18-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
SMILESCc1ccc(S(=O)(=O)n2c3ccc4ccccc4c3c3c4c5c6ccccc6ccc5n(S(=O)(=O)c5ccc(C)cc5)c4ccc32)cc1
InChIInChI=1S/C40H28N2O4S2/c1-25-11-17-29(18-12-25)47(43,44)41-33-21-15-27-7-3-5-9-31(27)37(33)39-35(41)23-24-36-40(39)38-32-10-6-4-8-28(32)16-22-34(38)42(36)48(45,46)30-19-13-26(2)14-20-30/h3-24H,1-2H3
InChIKeyOWUNCTYIFBTHDH-UHFFFAOYSA-N
XLogP9.30
TPSA78.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.81
LogP ≤ 59.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(S(=O)(=O)n2c3ccc4ccccc4c3c3c4c5c6ccccc6ccc5n(S(=O)(=O)c5ccc(C)cc5)c4ccc32)cc1.
What is the InChIKey of 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?
The InChIKey is OWUNCTYIFBTHDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H28N2O4S2/c1-25-11-17-29(18-12-25)47(43,44)41-33-21-15-27-7-3-5-9-31(27)37(33)39-35(41)23-24-36-40(39)38-32-10-6-4-8-28(32)16-22-34(38)42(36)48(45,46)30-19-13-26(2)14-20-30/h3-24H,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 664.81 g/mol, XLogP of 9.30, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177415197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).