(1R,9R)-17-ethyl-8,16-bis-(4-methylphenyl)sulfonyl-8,16,17-triazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene

C30H29N3O4S2 — CID 6602036

IUPAC(1R,9R)-17-ethyl-8,16-bis-(4-methylphenyl)sulfonyl-8,16,17-triazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene
SMILESCCN1[C@H]2c3ccccc3N(S(=O)(=O)c3ccc(C)cc3)[C@@H]1c1ccccc1N2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C30H29N3O4S2/c1-4-31-29-26-10-6-8-12-28(26)33(39(36,37)24-19-15-22(3)16-20-24)30(31)25-9-5-7-11-27(25)32(29)38(34,35)23-17-13-21(2)14-18-23/h5-20,29-30H,4H2,1-3H3/t29-,30-/m1/s1
InChIKeyOIASVRNJBKVRNZ-LOYHVIPDSA-N
MW559.71 g/mol
LogP5.74
Rot. Bonds5

About (1R,9R)-17-ethyl-8,16-bis-(4-methylphenyl)sulfonyl-8,16,17-triazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene

(1R,9R)-17-ethyl-8,16-bis-(4-methylphenyl)sulfonyl-8,16,17-triazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene (PubChem CID 6602036) has the molecular formula C30H29N3O4S2 and a molecular weight of 559.71 g/mol. Its IUPAC name is (1R,9R)-17-ethyl-8,16-bis-(4-methylphenyl)sulfonyl-8,16,17-triazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene.

Molecular Properties

Compound Name(1R,9R)-17-ethyl-8,16-bis-(4-methylphenyl)sulfonyl-8,16,17-triazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene
PubChem CID6602036
Molecular FormulaC30H29N3O4S2
Molecular Weight559.71 g/mol
Exact Mass559.16
IUPAC Name(1R,9R)-17-ethyl-8,16-bis-(4-methylphenyl)sulfonyl-8,16,17-triazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene
SMILESCCN1[C@H]2c3ccccc3N(S(=O)(=O)c3ccc(C)cc3)[C@@H]1c1ccccc1N2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C30H29N3O4S2/c1-4-31-29-26-10-6-8-12-28(26)33(39(36,37)24-19-15-22(3)16-20-24)30(31)25-9-5-7-11-27(25)32(29)38(34,35)23-17-13-21(2)14-18-23/h5-20,29-30H,4H2,1-3H3/t29-,30-/m1/s1
InChIKeyOIASVRNJBKVRNZ-LOYHVIPDSA-N
XLogP5.74
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.71
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1R,9R)-17-ethyl-8,16-bis-(4-methylphenyl)sulfonyl-8,16,17-triazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene with MolForge

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Related Compounds

triethyl-[2-hydroxy-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]azanium bromide
CID 177360711
2-[4-[(1S,9S)-8,16-bis-(4-methylphenyl)sulfonyl-8,16,17-triazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-17-yl]phenyl]sulfanylacetic acid
CID 92905380
(2S,3S,4S)-3,4-dimethyl-1-(4-methylphenyl)sulfonyl-2-phenyl-3,4-dihydro-2H-quinoline
CID 132969567
2-methyl-1-(4-methylphenyl)sulfonyl-N-phenyl-3,4-dihydro-2H-quinolin-4-amine
CID 588949
2-[(2R,3R)-2-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]acetonitrile
CID 135032617
methyl 2-[5-(4-methylphenyl)sulfonyl-6H-phenanthridin-6-yl]acetate
CID 67435881
ethyl 2-[5-(4-methylphenyl)sulfonyl-6H-phenanthridin-6-yl]acetate
CID 10717075
4-[8,16-bis-(4-methylphenyl)sulfonyl-8,16,17-triazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-17-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 5185745
(4aS,9aS)-9-(4-methylphenyl)sulfonyl-3,4,4a,9a-tetrahydro-1H-carbazol-2-one
CID 15261495
2-methyl-1-(4-methylphenyl)sulfonyl-2H-quinoline
CID 10685557
12-(2-methylanilino)-8-(4-methylphenyl)sulfonyl-8-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-one
CID 162403630
4-[(1S,9S)-8,16-bis-(4-methylphenyl)sulfonyl-8,16,17-triazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-17-yl]-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide
CID 99649052

Frequently Asked Questions

What is the IUPAC name of (1R,9R)-17-ethyl-8,16-bis-(4-methylphenyl)sulfonyl-8,16,17-triazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene?
The IUPAC name of (1R,9R)-17-ethyl-8,16-bis-(4-methylphenyl)sulfonyl-8,16,17-triazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene (CID 6602036) is (1R,9R)-17-ethyl-8,16-bis-(4-methylphenyl)sulfonyl-8,16,17-triazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene.
What is the SMILES notation for (1R,9R)-17-ethyl-8,16-bis-(4-methylphenyl)sulfonyl-8,16,17-triazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene?
The canonical SMILES for (1R,9R)-17-ethyl-8,16-bis-(4-methylphenyl)sulfonyl-8,16,17-triazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene is CCN1[C@H]2c3ccccc3N(S(=O)(=O)c3ccc(C)cc3)[C@@H]1c1ccccc1N2S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (1R,9R)-17-ethyl-8,16-bis-(4-methylphenyl)sulfonyl-8,16,17-triazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene?
The InChIKey is OIASVRNJBKVRNZ-LOYHVIPDSA-N. The full InChI is InChI=1S/C30H29N3O4S2/c1-4-31-29-26-10-6-8-12-28(26)33(39(36,37)24-19-15-22(3)16-20-24)30(31)25-9-5-7-11-27(25)32(29)38(34,35)23-17-13-21(2)14-18-23/h5-20,29-30H,4H2,1-3H3/t29-,30-/m1/s1.
What are the key properties of (1R,9R)-17-ethyl-8,16-bis-(4-methylphenyl)sulfonyl-8,16,17-triazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene?
(1R,9R)-17-ethyl-8,16-bis-(4-methylphenyl)sulfonyl-8,16,17-triazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene has a molecular weight of 559.71 g/mol, XLogP of 5.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R)-17-ethyl-8,16-bis-(4-methylphenyl)sulfonyl-8,16,17-triazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene is sourced from PubChem (CID 6602036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).