15-(4-methylphenyl)sulfonyl-11-thia-4,7,9,15-tetrazapentacyclo[10.9.0.02,10.03,7.016,21]henicosa-1(12),2(10),3,8,16,18,20-heptaene

C23H20N4O2S2 — CID 11385351

IUPAC15-(4-methylphenyl)sulfonyl-11-thia-4,7,9,15-tetrazapentacyclo[10.9.0.02,10.03,7.016,21]henicosa-1(12),2(10),3,8,16,18,20-heptaene
SMILESCc1ccc(S(=O)(=O)N2CCc3sc4c(c3-c3ccccc32)C2=NCCN2C=N4)cc1
InChIInChI=1S/C23H20N4O2S2/c1-15-6-8-16(9-7-15)31(28,29)27-12-10-19-20(17-4-2-3-5-18(17)27)21-22-24-11-13-26(22)14-25-23(21)30-19/h2-9,14H,10-13H2,1H3
InChIKeyLVTILKSEHPGDMU-UHFFFAOYSA-N
MW448.57 g/mol
LogP4.21
Rot. Bonds2

About 15-(4-methylphenyl)sulfonyl-11-thia-4,7,9,15-tetrazapentacyclo[10.9.0.02,10.03,7.016,21]henicosa-1(12),2(10),3,8,16,18,20-heptaene

15-(4-methylphenyl)sulfonyl-11-thia-4,7,9,15-tetrazapentacyclo[10.9.0.02,10.03,7.016,21]henicosa-1(12),2(10),3,8,16,18,20-heptaene (PubChem CID 11385351) has the molecular formula C23H20N4O2S2 and a molecular weight of 448.57 g/mol. Its IUPAC name is 15-(4-methylphenyl)sulfonyl-11-thia-4,7,9,15-tetrazapentacyclo[10.9.0.02,10.03,7.016,21]henicosa-1(12),2(10),3,8,16,18,20-heptaene.

Molecular Properties

Compound Name15-(4-methylphenyl)sulfonyl-11-thia-4,7,9,15-tetrazapentacyclo[10.9.0.02,10.03,7.016,21]henicosa-1(12),2(10),3,8,16,18,20-heptaene
PubChem CID11385351
Molecular FormulaC23H20N4O2S2
Molecular Weight448.57 g/mol
Exact Mass448.10
IUPAC Name15-(4-methylphenyl)sulfonyl-11-thia-4,7,9,15-tetrazapentacyclo[10.9.0.02,10.03,7.016,21]henicosa-1(12),2(10),3,8,16,18,20-heptaene
SMILESCc1ccc(S(=O)(=O)N2CCc3sc4c(c3-c3ccccc32)C2=NCCN2C=N4)cc1
InChIInChI=1S/C23H20N4O2S2/c1-15-6-8-16(9-7-15)31(28,29)27-12-10-19-20(17-4-2-3-5-18(17)27)21-22-24-11-13-26(22)14-25-23(21)30-19/h2-9,14H,10-13H2,1H3
InChIKeyLVTILKSEHPGDMU-UHFFFAOYSA-N
XLogP4.21
TPSA65.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 15-(4-methylphenyl)sulfonyl-11-thia-4,7,9,15-tetrazapentacyclo[10.9.0.02,10.03,7.016,21]henicosa-1(12),2(10),3,8,16,18,20-heptaene with MolForge

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Related Compounds

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CID 34885089
(4Z)-4-(hydroxymethylidene)-1-(4-methylphenyl)sulfonyl-2,3-dihydro-1-benzazepin-5-one
CID 44723400
N-methyl-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-1-benzazepin-5-imine
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7-(4-methylphenyl)sulfonyl-5,6-dihydropyrimido[5,4-d][1]benzazepin-2-amine
CID 130249292
3-(difluoromethylidene)-1-(4-methylphenyl)sulfonyl-2H-indole
CID 101186330
1-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-6,1-benzoxazonin-7-one
CID 102529621
2-(4-methylphenyl)sulfonyl-3,4-dihydroisoquinolin-1-one
CID 11472135
5-(4-methylphenyl)sulfonyl-2,4-dihydropyrazolo[4,3-c]quinoline-3-carboxylic acid
CID 68974373
ethyl (2E)-2-[1-(4-methylphenyl)sulfonyl-2,3-dihydroquinolin-4-ylidene]acetate
CID 102098728
1-(2,4-dimethylphenyl)sulfonyl-2,3-dihydroquinolin-4-one
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7-methoxy-1-(4-methylphenyl)sulfonyl-2,3-dihydroquinolin-4-one
CID 10568487

Frequently Asked Questions

What is the IUPAC name of 15-(4-methylphenyl)sulfonyl-11-thia-4,7,9,15-tetrazapentacyclo[10.9.0.02,10.03,7.016,21]henicosa-1(12),2(10),3,8,16,18,20-heptaene?
The IUPAC name of 15-(4-methylphenyl)sulfonyl-11-thia-4,7,9,15-tetrazapentacyclo[10.9.0.02,10.03,7.016,21]henicosa-1(12),2(10),3,8,16,18,20-heptaene (CID 11385351) is 15-(4-methylphenyl)sulfonyl-11-thia-4,7,9,15-tetrazapentacyclo[10.9.0.02,10.03,7.016,21]henicosa-1(12),2(10),3,8,16,18,20-heptaene.
What is the SMILES notation for 15-(4-methylphenyl)sulfonyl-11-thia-4,7,9,15-tetrazapentacyclo[10.9.0.02,10.03,7.016,21]henicosa-1(12),2(10),3,8,16,18,20-heptaene?
The canonical SMILES for 15-(4-methylphenyl)sulfonyl-11-thia-4,7,9,15-tetrazapentacyclo[10.9.0.02,10.03,7.016,21]henicosa-1(12),2(10),3,8,16,18,20-heptaene is Cc1ccc(S(=O)(=O)N2CCc3sc4c(c3-c3ccccc32)C2=NCCN2C=N4)cc1.
What is the InChIKey of 15-(4-methylphenyl)sulfonyl-11-thia-4,7,9,15-tetrazapentacyclo[10.9.0.02,10.03,7.016,21]henicosa-1(12),2(10),3,8,16,18,20-heptaene?
The InChIKey is LVTILKSEHPGDMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O2S2/c1-15-6-8-16(9-7-15)31(28,29)27-12-10-19-20(17-4-2-3-5-18(17)27)21-22-24-11-13-26(22)14-25-23(21)30-19/h2-9,14H,10-13H2,1H3.
What are the key properties of 15-(4-methylphenyl)sulfonyl-11-thia-4,7,9,15-tetrazapentacyclo[10.9.0.02,10.03,7.016,21]henicosa-1(12),2(10),3,8,16,18,20-heptaene?
15-(4-methylphenyl)sulfonyl-11-thia-4,7,9,15-tetrazapentacyclo[10.9.0.02,10.03,7.016,21]henicosa-1(12),2(10),3,8,16,18,20-heptaene has a molecular weight of 448.57 g/mol, XLogP of 4.21, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(4-methylphenyl)sulfonyl-11-thia-4,7,9,15-tetrazapentacyclo[10.9.0.02,10.03,7.016,21]henicosa-1(12),2(10),3,8,16,18,20-heptaene is sourced from PubChem (CID 11385351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).