4-methyl-N-[3-(13-thia-2,4,22-triazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaen-2-yl)propyl]benzenesulfonamide

C28H24N4O2S2 — CID 24858475

IUPAC4-methyl-N-[3-(13-thia-2,4,22-triazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaen-2-yl)propyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCCN2c3nc4ccccc4cc3Sc3cc4ccccc4nc32)cc1
InChIInChI=1S/C28H24N4O2S2/c1-19-11-13-22(14-12-19)36(33,34)29-15-6-16-32-27-25(17-20-7-2-4-9-23(20)30-27)35-26-18-21-8-3-5-10-24(21)31-28(26)32/h2-5,7-14,17-18,29H,6,15-16H2,1H3
InChIKeyFPVZOLASLFWVEZ-UHFFFAOYSA-N
MW512.66 g/mol
LogP6.06
Rot. Bonds6

About 4-methyl-N-[3-(13-thia-2,4,22-triazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaen-2-yl)propyl]benzenesulfonamide

4-methyl-N-[3-(13-thia-2,4,22-triazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaen-2-yl)propyl]benzenesulfonamide (PubChem CID 24858475) has the molecular formula C28H24N4O2S2 and a molecular weight of 512.66 g/mol. Its IUPAC name is 4-methyl-N-[3-(13-thia-2,4,22-triazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaen-2-yl)propyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[3-(13-thia-2,4,22-triazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaen-2-yl)propyl]benzenesulfonamide
PubChem CID24858475
Molecular FormulaC28H24N4O2S2
Molecular Weight512.66 g/mol
Exact Mass512.13
IUPAC Name4-methyl-N-[3-(13-thia-2,4,22-triazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaen-2-yl)propyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCCN2c3nc4ccccc4cc3Sc3cc4ccccc4nc32)cc1
InChIInChI=1S/C28H24N4O2S2/c1-19-11-13-22(14-12-19)36(33,34)29-15-6-16-32-27-25(17-20-7-2-4-9-23(20)30-27)35-26-18-21-8-3-5-10-24(21)31-28(26)32/h2-5,7-14,17-18,29H,6,15-16H2,1H3
InChIKeyFPVZOLASLFWVEZ-UHFFFAOYSA-N
XLogP6.06
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.66
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-methyl-N-[3-(13-thia-2,4,22-triazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaen-2-yl)propyl]benzenesulfonamide with MolForge

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Related Compounds

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CID 14382253
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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[3-(13-thia-2,4,22-triazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaen-2-yl)propyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[3-(13-thia-2,4,22-triazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaen-2-yl)propyl]benzenesulfonamide (CID 24858475) is 4-methyl-N-[3-(13-thia-2,4,22-triazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaen-2-yl)propyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[3-(13-thia-2,4,22-triazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaen-2-yl)propyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[3-(13-thia-2,4,22-triazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaen-2-yl)propyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)NCCCN2c3nc4ccccc4cc3Sc3cc4ccccc4nc32)cc1.
What is the InChIKey of 4-methyl-N-[3-(13-thia-2,4,22-triazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaen-2-yl)propyl]benzenesulfonamide?
The InChIKey is FPVZOLASLFWVEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O2S2/c1-19-11-13-22(14-12-19)36(33,34)29-15-6-16-32-27-25(17-20-7-2-4-9-23(20)30-27)35-26-18-21-8-3-5-10-24(21)31-28(26)32/h2-5,7-14,17-18,29H,6,15-16H2,1H3.
What are the key properties of 4-methyl-N-[3-(13-thia-2,4,22-triazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaen-2-yl)propyl]benzenesulfonamide?
4-methyl-N-[3-(13-thia-2,4,22-triazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaen-2-yl)propyl]benzenesulfonamide has a molecular weight of 512.66 g/mol, XLogP of 6.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[3-(13-thia-2,4,22-triazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaen-2-yl)propyl]benzenesulfonamide is sourced from PubChem (CID 24858475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).