(4R,13R,19S,28S)-12,20-bis-(4-methylphenyl)sulfonyl-12,20-diazaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1(17),2,5,7,9,15,22,24,26-nonaene

C40H36N2O4S2 — CID 132606613

IUPAC(4R,13R,19S,28S)-12,20-bis-(4-methylphenyl)sulfonyl-12,20-diazaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1(17),2,5,7,9,15,22,24,26-nonaene
SMILESCc1ccc(S(=O)(=O)N2Cc3ccccc3[C@H]3c4cc5c(cc4C[C@H]32)C[C@H]2[C@@H]5c3ccccc3CN2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C40H36N2O4S2/c1-25-11-15-31(16-12-25)47(43,44)41-23-27-7-3-5-9-33(27)39-35-22-36-30(19-29(35)20-37(39)41)21-38-40(36)34-10-6-4-8-28(34)24-42(38)48(45,46)32-17-13-26(2)14-18-32/h3-19,22,37-40H,20-21,23-24H2,1-2H3/t37-,38+,39+,40-
InChIKeyZNKLPNQQKNSEOC-AJXFNKDUSA-N
MW672.87 g/mol
LogP6.83
Rot. Bonds4

About (4R,13R,19S,28S)-12,20-bis-(4-methylphenyl)sulfonyl-12,20-diazaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1(17),2,5,7,9,15,22,24,26-nonaene

(4R,13R,19S,28S)-12,20-bis-(4-methylphenyl)sulfonyl-12,20-diazaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1(17),2,5,7,9,15,22,24,26-nonaene (PubChem CID 132606613) has the molecular formula C40H36N2O4S2 and a molecular weight of 672.87 g/mol. Its IUPAC name is (4R,13R,19S,28S)-12,20-bis-(4-methylphenyl)sulfonyl-12,20-diazaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1(17),2,5,7,9,15,22,24,26-nonaene.

Molecular Properties

Compound Name(4R,13R,19S,28S)-12,20-bis-(4-methylphenyl)sulfonyl-12,20-diazaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1(17),2,5,7,9,15,22,24,26-nonaene
PubChem CID132606613
Molecular FormulaC40H36N2O4S2
Molecular Weight672.87 g/mol
Exact Mass672.21
IUPAC Name(4R,13R,19S,28S)-12,20-bis-(4-methylphenyl)sulfonyl-12,20-diazaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1(17),2,5,7,9,15,22,24,26-nonaene
SMILESCc1ccc(S(=O)(=O)N2Cc3ccccc3[C@H]3c4cc5c(cc4C[C@H]32)C[C@H]2[C@@H]5c3ccccc3CN2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C40H36N2O4S2/c1-25-11-15-31(16-12-25)47(43,44)41-23-27-7-3-5-9-33(27)39-35-22-36-30(19-29(35)20-37(39)41)21-38-40(36)34-10-6-4-8-28(34)24-42(38)48(45,46)32-17-13-26(2)14-18-32/h3-19,22,37-40H,20-21,23-24H2,1-2H3/t37-,38+,39+,40-
InChIKeyZNKLPNQQKNSEOC-AJXFNKDUSA-N
XLogP6.83
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.87
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4R,13R,19S,28S)-12,20-bis-(4-methylphenyl)sulfonyl-12,20-diazaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1(17),2,5,7,9,15,22,24,26-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,13R,19S,28S)-12,20-bis-(4-methylphenyl)sulfonyl-12,20-diazaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1(17),2,5,7,9,15,22,24,26-nonaene?
The IUPAC name of (4R,13R,19S,28S)-12,20-bis-(4-methylphenyl)sulfonyl-12,20-diazaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1(17),2,5,7,9,15,22,24,26-nonaene (CID 132606613) is (4R,13R,19S,28S)-12,20-bis-(4-methylphenyl)sulfonyl-12,20-diazaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1(17),2,5,7,9,15,22,24,26-nonaene.
What is the SMILES notation for (4R,13R,19S,28S)-12,20-bis-(4-methylphenyl)sulfonyl-12,20-diazaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1(17),2,5,7,9,15,22,24,26-nonaene?
The canonical SMILES for (4R,13R,19S,28S)-12,20-bis-(4-methylphenyl)sulfonyl-12,20-diazaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1(17),2,5,7,9,15,22,24,26-nonaene is Cc1ccc(S(=O)(=O)N2Cc3ccccc3[C@H]3c4cc5c(cc4C[C@H]32)C[C@H]2[C@@H]5c3ccccc3CN2S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of (4R,13R,19S,28S)-12,20-bis-(4-methylphenyl)sulfonyl-12,20-diazaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1(17),2,5,7,9,15,22,24,26-nonaene?
The InChIKey is ZNKLPNQQKNSEOC-AJXFNKDUSA-N. The full InChI is InChI=1S/C40H36N2O4S2/c1-25-11-15-31(16-12-25)47(43,44)41-23-27-7-3-5-9-33(27)39-35-22-36-30(19-29(35)20-37(39)41)21-38-40(36)34-10-6-4-8-28(34)24-42(38)48(45,46)32-17-13-26(2)14-18-32/h3-19,22,37-40H,20-21,23-24H2,1-2H3/t37-,38+,39+,40-.
What are the key properties of (4R,13R,19S,28S)-12,20-bis-(4-methylphenyl)sulfonyl-12,20-diazaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1(17),2,5,7,9,15,22,24,26-nonaene?
(4R,13R,19S,28S)-12,20-bis-(4-methylphenyl)sulfonyl-12,20-diazaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1(17),2,5,7,9,15,22,24,26-nonaene has a molecular weight of 672.87 g/mol, XLogP of 6.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,13R,19S,28S)-12,20-bis-(4-methylphenyl)sulfonyl-12,20-diazaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1(17),2,5,7,9,15,22,24,26-nonaene is sourced from PubChem (CID 132606613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).