22-(4-methylphenyl)sulfonyl-12-(2-nitrophenyl)sulfonyl-9,12,22-triazapentacyclo[13.7.0.02,10.03,8.016,21]docosa-1(15),2(10),3,5,7,16,18,20-octaene

C32H26N4O6S2 — CID 177442361

IUPAC22-(4-methylphenyl)sulfonyl-12-(2-nitrophenyl)sulfonyl-9,12,22-triazapentacyclo[13.7.0.02,10.03,8.016,21]docosa-1(15),2(10),3,5,7,16,18,20-octaene
SMILESCc1ccc(S(=O)(=O)n2c3c(c4ccccc42)CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])Cc2[nH]c4ccccc4c2-3)cc1
InChIInChI=1S/C32H26N4O6S2/c1-21-14-16-22(17-15-21)43(39,40)35-28-11-5-3-8-23(28)24-18-19-34(44(41,42)30-13-7-6-12-29(30)36(37)38)20-27-31(32(24)35)25-9-2-4-10-26(25)33-27/h2-17,33H,18-20H2,1H3
InChIKeyJBIIAIIGQPLLBM-UHFFFAOYSA-N
MW626.72 g/mol
LogP5.99
Rot. Bonds5

About 22-(4-methylphenyl)sulfonyl-12-(2-nitrophenyl)sulfonyl-9,12,22-triazapentacyclo[13.7.0.02,10.03,8.016,21]docosa-1(15),2(10),3,5,7,16,18,20-octaene

22-(4-methylphenyl)sulfonyl-12-(2-nitrophenyl)sulfonyl-9,12,22-triazapentacyclo[13.7.0.02,10.03,8.016,21]docosa-1(15),2(10),3,5,7,16,18,20-octaene (PubChem CID 177442361) has the molecular formula C32H26N4O6S2 and a molecular weight of 626.72 g/mol. Its IUPAC name is 22-(4-methylphenyl)sulfonyl-12-(2-nitrophenyl)sulfonyl-9,12,22-triazapentacyclo[13.7.0.02,10.03,8.016,21]docosa-1(15),2(10),3,5,7,16,18,20-octaene.

Molecular Properties

Compound Name22-(4-methylphenyl)sulfonyl-12-(2-nitrophenyl)sulfonyl-9,12,22-triazapentacyclo[13.7.0.02,10.03,8.016,21]docosa-1(15),2(10),3,5,7,16,18,20-octaene
PubChem CID177442361
Molecular FormulaC32H26N4O6S2
Molecular Weight626.72 g/mol
Exact Mass626.13
IUPAC Name22-(4-methylphenyl)sulfonyl-12-(2-nitrophenyl)sulfonyl-9,12,22-triazapentacyclo[13.7.0.02,10.03,8.016,21]docosa-1(15),2(10),3,5,7,16,18,20-octaene
SMILESCc1ccc(S(=O)(=O)n2c3c(c4ccccc42)CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])Cc2[nH]c4ccccc4c2-3)cc1
InChIInChI=1S/C32H26N4O6S2/c1-21-14-16-22(17-15-21)43(39,40)35-28-11-5-3-8-23(28)24-18-19-34(44(41,42)30-13-7-6-12-29(30)36(37)38)20-27-31(32(24)35)25-9-2-4-10-26(25)33-27/h2-17,33H,18-20H2,1H3
InChIKeyJBIIAIIGQPLLBM-UHFFFAOYSA-N
XLogP5.99
TPSA135.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.72
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 22-(4-methylphenyl)sulfonyl-12-(2-nitrophenyl)sulfonyl-9,12,22-triazapentacyclo[13.7.0.02,10.03,8.016,21]docosa-1(15),2(10),3,5,7,16,18,20-octaene with MolForge

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Related Compounds

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CID 177385748
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3,6,9,12-tetrakis[(2-nitrophenyl)sulfonyl]-3,6,9,12-tetrazatricyclo[12.6.2.015,20]docosa-1(21),14(22),15,17,19-pentaene
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(1S)-1-methyl-2-(4-methylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
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Frequently Asked Questions

What is the IUPAC name of 22-(4-methylphenyl)sulfonyl-12-(2-nitrophenyl)sulfonyl-9,12,22-triazapentacyclo[13.7.0.02,10.03,8.016,21]docosa-1(15),2(10),3,5,7,16,18,20-octaene?
The IUPAC name of 22-(4-methylphenyl)sulfonyl-12-(2-nitrophenyl)sulfonyl-9,12,22-triazapentacyclo[13.7.0.02,10.03,8.016,21]docosa-1(15),2(10),3,5,7,16,18,20-octaene (CID 177442361) is 22-(4-methylphenyl)sulfonyl-12-(2-nitrophenyl)sulfonyl-9,12,22-triazapentacyclo[13.7.0.02,10.03,8.016,21]docosa-1(15),2(10),3,5,7,16,18,20-octaene.
What is the SMILES notation for 22-(4-methylphenyl)sulfonyl-12-(2-nitrophenyl)sulfonyl-9,12,22-triazapentacyclo[13.7.0.02,10.03,8.016,21]docosa-1(15),2(10),3,5,7,16,18,20-octaene?
The canonical SMILES for 22-(4-methylphenyl)sulfonyl-12-(2-nitrophenyl)sulfonyl-9,12,22-triazapentacyclo[13.7.0.02,10.03,8.016,21]docosa-1(15),2(10),3,5,7,16,18,20-octaene is Cc1ccc(S(=O)(=O)n2c3c(c4ccccc42)CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])Cc2[nH]c4ccccc4c2-3)cc1.
What is the InChIKey of 22-(4-methylphenyl)sulfonyl-12-(2-nitrophenyl)sulfonyl-9,12,22-triazapentacyclo[13.7.0.02,10.03,8.016,21]docosa-1(15),2(10),3,5,7,16,18,20-octaene?
The InChIKey is JBIIAIIGQPLLBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26N4O6S2/c1-21-14-16-22(17-15-21)43(39,40)35-28-11-5-3-8-23(28)24-18-19-34(44(41,42)30-13-7-6-12-29(30)36(37)38)20-27-31(32(24)35)25-9-2-4-10-26(25)33-27/h2-17,33H,18-20H2,1H3.
What are the key properties of 22-(4-methylphenyl)sulfonyl-12-(2-nitrophenyl)sulfonyl-9,12,22-triazapentacyclo[13.7.0.02,10.03,8.016,21]docosa-1(15),2(10),3,5,7,16,18,20-octaene?
22-(4-methylphenyl)sulfonyl-12-(2-nitrophenyl)sulfonyl-9,12,22-triazapentacyclo[13.7.0.02,10.03,8.016,21]docosa-1(15),2(10),3,5,7,16,18,20-octaene has a molecular weight of 626.72 g/mol, XLogP of 5.99, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 22-(4-methylphenyl)sulfonyl-12-(2-nitrophenyl)sulfonyl-9,12,22-triazapentacyclo[13.7.0.02,10.03,8.016,21]docosa-1(15),2(10),3,5,7,16,18,20-octaene is sourced from PubChem (CID 177442361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).