(1S,2S,5R,7S,14R,15R,22R,24S)-5,24-dimethyl-6,23-bis-(4-methylphenyl)sulfonyl-3,6,23,26-tetrazaheptacyclo[13.11.0.02,14.03,7.08,13.016,21.022,26]hexacosa-8,10,12,16,18,20-hexaene-4,25-dione

C38H36N4O6S2 — CID 11216248

IUPAC(1S,2S,5R,7S,14R,15R,22R,24S)-5,24-dimethyl-6,23-bis-(4-methylphenyl)sulfonyl-3,6,23,26-tetrazaheptacyclo[13.11.0.02,14.03,7.08,13.016,21.022,26]hexacosa-8,10,12,16,18,20-hexaene-4,25-dione
SMILESCc1ccc(S(=O)(=O)N2[C@@H]3c4ccccc4[C@H]4[C@@H]5c6ccccc6[C@H]6N(C(=O)[C@@H](C)N6S(=O)(=O)c6ccc(C)cc6)[C@@H]5[C@H]4N3C(=O)[C@@H]2C)cc1
InChIInChI=1S/C38H36N4O6S2/c1-21-13-17-25(18-14-21)49(45,46)41-23(3)37(43)39-33-31(27-9-5-7-11-29(27)35(39)41)32-28-10-6-8-12-30(28)36-40(34(32)33)38(44)24(4)42(36)50(47,48)26-19-15-22(2)16-20-26/h5-20,23-24,31-36H,1-4H3/t23-,24+,31-,32-,33-,34-,35+,36-/m0/s1
InChIKeyNGLQCSFYQRDMLQ-GUXFMDNJSA-N
MW708.86 g/mol
LogP4.79
Rot. Bonds4

About (1S,2S,5R,7S,14R,15R,22R,24S)-5,24-dimethyl-6,23-bis-(4-methylphenyl)sulfonyl-3,6,23,26-tetrazaheptacyclo[13.11.0.02,14.03,7.08,13.016,21.022,26]hexacosa-8,10,12,16,18,20-hexaene-4,25-dione

(1S,2S,5R,7S,14R,15R,22R,24S)-5,24-dimethyl-6,23-bis-(4-methylphenyl)sulfonyl-3,6,23,26-tetrazaheptacyclo[13.11.0.02,14.03,7.08,13.016,21.022,26]hexacosa-8,10,12,16,18,20-hexaene-4,25-dione (PubChem CID 11216248) has the molecular formula C38H36N4O6S2 and a molecular weight of 708.86 g/mol. Its IUPAC name is (1S,2S,5R,7S,14R,15R,22R,24S)-5,24-dimethyl-6,23-bis-(4-methylphenyl)sulfonyl-3,6,23,26-tetrazaheptacyclo[13.11.0.02,14.03,7.08,13.016,21.022,26]hexacosa-8,10,12,16,18,20-hexaene-4,25-dione.

Molecular Properties

Compound Name(1S,2S,5R,7S,14R,15R,22R,24S)-5,24-dimethyl-6,23-bis-(4-methylphenyl)sulfonyl-3,6,23,26-tetrazaheptacyclo[13.11.0.02,14.03,7.08,13.016,21.022,26]hexacosa-8,10,12,16,18,20-hexaene-4,25-dione
PubChem CID11216248
Molecular FormulaC38H36N4O6S2
Molecular Weight708.86 g/mol
Exact Mass708.21
IUPAC Name(1S,2S,5R,7S,14R,15R,22R,24S)-5,24-dimethyl-6,23-bis-(4-methylphenyl)sulfonyl-3,6,23,26-tetrazaheptacyclo[13.11.0.02,14.03,7.08,13.016,21.022,26]hexacosa-8,10,12,16,18,20-hexaene-4,25-dione
SMILESCc1ccc(S(=O)(=O)N2[C@@H]3c4ccccc4[C@H]4[C@@H]5c6ccccc6[C@H]6N(C(=O)[C@@H](C)N6S(=O)(=O)c6ccc(C)cc6)[C@@H]5[C@H]4N3C(=O)[C@@H]2C)cc1
InChIInChI=1S/C38H36N4O6S2/c1-21-13-17-25(18-14-21)49(45,46)41-23(3)37(43)39-33-31(27-9-5-7-11-29(27)35(39)41)32-28-10-6-8-12-30(28)36-40(34(32)33)38(44)24(4)42(36)50(47,48)26-19-15-22(2)16-20-26/h5-20,23-24,31-36H,1-4H3/t23-,24+,31-,32-,33-,34-,35+,36-/m0/s1
InChIKeyNGLQCSFYQRDMLQ-GUXFMDNJSA-N
XLogP4.79
TPSA115.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500708.86
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1S,2S,5R,7S,14R,15R,22R,24S)-5,24-dimethyl-6,23-bis-(4-methylphenyl)sulfonyl-3,6,23,26-tetrazaheptacyclo[13.11.0.02,14.03,7.08,13.016,21.022,26]hexacosa-8,10,12,16,18,20-hexaene-4,25-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,4R,7S,9R)-7-methyl-8-(4-methylphenyl)sulfonyl-3-oxa-5,8-diazatetracyclo[8.4.0.02,4.05,9]tetradeca-1(14),10,12-trien-6-one
CID 11210911
3,6,9-tris-(4-methylphenyl)sulfonyl-3,6,9-triazatetracyclo[6.1.0.02,4.05,7]nonane
CID 12599628
2,3-dimethyl-1-(4-methylphenyl)sulfonylaziridine
CID 11218386
1-(2-fluorophenyl)-3-methyl-4-(4-methylphenyl)sulfonylpiperazin-2-one
CID 42682818
(1R,2R,6S,7S,8R,10S)-9-(4-methylphenyl)sulfonyl-4-phenyl-4,9-diazatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione
CID 11407172
(1R,3R)-1-methyl-2-(4-methylphenyl)sulfonyl-3-phenyl-3,4-dihydro-1H-isoquinoline
CID 15425714
[10-bromo-11-(4-methylphenyl)sulfonyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraen-9-yl]-trimethylstannane
CID 177434299
trimethyl-[(2R,3S)-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]silane
CID 15500792
(1S,2R,4R,5R)-3-(4-methylphenyl)sulfonyl-3-azatricyclo[3.2.1.02,4]octane
CID 11471038
(1R,2S,4R,5S)-3-(4-methylphenyl)sulfonyl-3-azatricyclo[3.2.1.02,4]octane
CID 11076294
(1R,2R,6S,7S,8R,10S)-4-(4-bromophenyl)-9-(4-methylphenyl)sulfonyl-4,9-diazatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione
CID 11271722
(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

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R,7S,14R,15R,22R,24S)-5,24-dimethyl-6,23-bis-(4-methylphenyl)sulfonyl-3,6,23,26-tetrazaheptacyclo[13.11.0.02,14.03,7.08,13.016,21.022,26]hexacosa-8,10,12,16,18,20-hexaene-4,25-dione?
The IUPAC name of (1S,2S,5R,7S,14R,15R,22R,24S)-5,24-dimethyl-6,23-bis-(4-methylphenyl)sulfonyl-3,6,23,26-tetrazaheptacyclo[13.11.0.02,14.03,7.08,13.016,21.022,26]hexacosa-8,10,12,16,18,20-hexaene-4,25-dione (CID 11216248) is (1S,2S,5R,7S,14R,15R,22R,24S)-5,24-dimethyl-6,23-bis-(4-methylphenyl)sulfonyl-3,6,23,26-tetrazaheptacyclo[13.11.0.02,14.03,7.08,13.016,21.022,26]hexacosa-8,10,12,16,18,20-hexaene-4,25-dione.
What is the SMILES notation for (1S,2S,5R,7S,14R,15R,22R,24S)-5,24-dimethyl-6,23-bis-(4-methylphenyl)sulfonyl-3,6,23,26-tetrazaheptacyclo[13.11.0.02,14.03,7.08,13.016,21.022,26]hexacosa-8,10,12,16,18,20-hexaene-4,25-dione?
The canonical SMILES for (1S,2S,5R,7S,14R,15R,22R,24S)-5,24-dimethyl-6,23-bis-(4-methylphenyl)sulfonyl-3,6,23,26-tetrazaheptacyclo[13.11.0.02,14.03,7.08,13.016,21.022,26]hexacosa-8,10,12,16,18,20-hexaene-4,25-dione is Cc1ccc(S(=O)(=O)N2[C@@H]3c4ccccc4[C@H]4[C@@H]5c6ccccc6[C@H]6N(C(=O)[C@@H](C)N6S(=O)(=O)c6ccc(C)cc6)[C@@H]5[C@H]4N3C(=O)[C@@H]2C)cc1.
What is the InChIKey of (1S,2S,5R,7S,14R,15R,22R,24S)-5,24-dimethyl-6,23-bis-(4-methylphenyl)sulfonyl-3,6,23,26-tetrazaheptacyclo[13.11.0.02,14.03,7.08,13.016,21.022,26]hexacosa-8,10,12,16,18,20-hexaene-4,25-dione?
The InChIKey is NGLQCSFYQRDMLQ-GUXFMDNJSA-N. The full InChI is InChI=1S/C38H36N4O6S2/c1-21-13-17-25(18-14-21)49(45,46)41-23(3)37(43)39-33-31(27-9-5-7-11-29(27)35(39)41)32-28-10-6-8-12-30(28)36-40(34(32)33)38(44)24(4)42(36)50(47,48)26-19-15-22(2)16-20-26/h5-20,23-24,31-36H,1-4H3/t23-,24+,31-,32-,33-,34-,35+,36-/m0/s1.
What are the key properties of (1S,2S,5R,7S,14R,15R,22R,24S)-5,24-dimethyl-6,23-bis-(4-methylphenyl)sulfonyl-3,6,23,26-tetrazaheptacyclo[13.11.0.02,14.03,7.08,13.016,21.022,26]hexacosa-8,10,12,16,18,20-hexaene-4,25-dione?
(1S,2S,5R,7S,14R,15R,22R,24S)-5,24-dimethyl-6,23-bis-(4-methylphenyl)sulfonyl-3,6,23,26-tetrazaheptacyclo[13.11.0.02,14.03,7.08,13.016,21.022,26]hexacosa-8,10,12,16,18,20-hexaene-4,25-dione has a molecular weight of 708.86 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R,7S,14R,15R,22R,24S)-5,24-dimethyl-6,23-bis-(4-methylphenyl)sulfonyl-3,6,23,26-tetrazaheptacyclo[13.11.0.02,14.03,7.08,13.016,21.022,26]hexacosa-8,10,12,16,18,20-hexaene-4,25-dione is sourced from PubChem (CID 11216248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).