2,4,5-trichloro-N-(8-methyl-7,8,9,10-tetrahydronaphtho[1,2-b][1]benzofuran-5-yl)benzenesulfonamide

C23H18Cl3NO3S — CID 25035364

IUPAC2,4,5-trichloro-N-(8-methyl-7,8,9,10-tetrahydronaphtho[1,2-b][1]benzofuran-5-yl)benzenesulfonamide
SMILESCC1CCc2oc3c(cc(NS(=O)(=O)c4cc(Cl)c(Cl)cc4Cl)c4ccccc43)c2C1
InChIInChI=1S/C23H18Cl3NO3S/c1-12-6-7-21-15(8-12)16-9-20(13-4-2-3-5-14(13)23(16)30-21)27-31(28,29)22-11-18(25)17(24)10-19(22)26/h2-5,9-12,27H,6-8H2,1H3
InChIKeySTXQKPYZVDLLAG-UHFFFAOYSA-N
MW494.83 g/mol
LogP7.47
Rot. Bonds3

About 2,4,5-trichloro-N-(8-methyl-7,8,9,10-tetrahydronaphtho[1,2-b][1]benzofuran-5-yl)benzenesulfonamide

2,4,5-trichloro-N-(8-methyl-7,8,9,10-tetrahydronaphtho[1,2-b][1]benzofuran-5-yl)benzenesulfonamide (PubChem CID 25035364) has the molecular formula C23H18Cl3NO3S and a molecular weight of 494.83 g/mol. Its IUPAC name is 2,4,5-trichloro-N-(8-methyl-7,8,9,10-tetrahydronaphtho[1,2-b][1]benzofuran-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name2,4,5-trichloro-N-(8-methyl-7,8,9,10-tetrahydronaphtho[1,2-b][1]benzofuran-5-yl)benzenesulfonamide
PubChem CID25035364
Molecular FormulaC23H18Cl3NO3S
Molecular Weight494.83 g/mol
Exact Mass493.01
IUPAC Name2,4,5-trichloro-N-(8-methyl-7,8,9,10-tetrahydronaphtho[1,2-b][1]benzofuran-5-yl)benzenesulfonamide
SMILESCC1CCc2oc3c(cc(NS(=O)(=O)c4cc(Cl)c(Cl)cc4Cl)c4ccccc43)c2C1
InChIInChI=1S/C23H18Cl3NO3S/c1-12-6-7-21-15(8-12)16-9-20(13-4-2-3-5-14(13)23(16)30-21)27-31(28,29)22-11-18(25)17(24)10-19(22)26/h2-5,9-12,27H,6-8H2,1H3
InChIKeySTXQKPYZVDLLAG-UHFFFAOYSA-N
XLogP7.47
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.83
LogP ≤ 57.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2,5-dibromo-N-(8-methyl-7,8,9,10-tetrahydronaphtho[1,2-b][1]benzofuran-5-yl)benzenesulfonamide
CID 25036570
4-methoxy-N-(8-methyl-7,8,9,10-tetrahydronaphtho[1,2-b][1]benzofuran-5-yl)benzenesulfonamide
CID 3382674
2-methyl-N-(9-methyl-7,8,9,10-tetrahydronaphtho[1,2-b][1]benzofuran-5-yl)benzenesulfonamide
CID 4873389
2-methyl-N-[(8R)-8-methyl-7,8,9,10-tetrahydronaphtho[1,2-b][1]benzofuran-5-yl]-5-nitrobenzenesulfonamide
CID 40893826
4-chloro-N-(9-methyl-7,8,9,10-tetrahydronaphtho[1,2-b][1]benzofuran-5-yl)benzenesulfonamide
CID 6618080
1-methyl-N-[(8S)-8-methyl-7,8,9,10-tetrahydronaphtho[1,2-b][1]benzofuran-5-yl]-2-oxobenzo[cd]indole-6-sulfonamide
CID 40852680
2,4,5-trimethyl-N-(7,8,9,10-tetrahydronaphtho[1,2-b][1]benzofuran-5-yl)benzenesulfonamide
CID 7312222
2,5-dimethyl-N-(7,8,9,10-tetrahydronaphtho[1,2-b][1]benzofuran-5-yl)benzenesulfonamide
CID 3483588
N-(8-tert-butyl-6,7,8,9-tetrahydrodibenzofuran-2-yl)-2,4,5-trichlorobenzenesulfonamide
CID 25043002
4-bromo-N-(3,8-dimethyl-6,7,8,9-tetrahydrodibenzofuran-2-yl)benzenesulfonamide
CID 4856212
2-methyl-N-[(8R)-8-methyl-6,7,8,9-tetrahydrodibenzofuran-2-yl]benzenesulfonamide
CID 7064459
4-methoxy-N-(7,8,9,10-tetrahydronaphtho[1,2-b][1]benzofuran-5-yl)benzenesulfonamide
CID 7014182

Frequently Asked Questions

What is the IUPAC name of 2,4,5-trichloro-N-(8-methyl-7,8,9,10-tetrahydronaphtho[1,2-b][1]benzofuran-5-yl)benzenesulfonamide?
The IUPAC name of 2,4,5-trichloro-N-(8-methyl-7,8,9,10-tetrahydronaphtho[1,2-b][1]benzofuran-5-yl)benzenesulfonamide (CID 25035364) is 2,4,5-trichloro-N-(8-methyl-7,8,9,10-tetrahydronaphtho[1,2-b][1]benzofuran-5-yl)benzenesulfonamide.
What is the SMILES notation for 2,4,5-trichloro-N-(8-methyl-7,8,9,10-tetrahydronaphtho[1,2-b][1]benzofuran-5-yl)benzenesulfonamide?
The canonical SMILES for 2,4,5-trichloro-N-(8-methyl-7,8,9,10-tetrahydronaphtho[1,2-b][1]benzofuran-5-yl)benzenesulfonamide is CC1CCc2oc3c(cc(NS(=O)(=O)c4cc(Cl)c(Cl)cc4Cl)c4ccccc43)c2C1.
What is the InChIKey of 2,4,5-trichloro-N-(8-methyl-7,8,9,10-tetrahydronaphtho[1,2-b][1]benzofuran-5-yl)benzenesulfonamide?
The InChIKey is STXQKPYZVDLLAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl3NO3S/c1-12-6-7-21-15(8-12)16-9-20(13-4-2-3-5-14(13)23(16)30-21)27-31(28,29)22-11-18(25)17(24)10-19(22)26/h2-5,9-12,27H,6-8H2,1H3.
What are the key properties of 2,4,5-trichloro-N-(8-methyl-7,8,9,10-tetrahydronaphtho[1,2-b][1]benzofuran-5-yl)benzenesulfonamide?
2,4,5-trichloro-N-(8-methyl-7,8,9,10-tetrahydronaphtho[1,2-b][1]benzofuran-5-yl)benzenesulfonamide has a molecular weight of 494.83 g/mol, XLogP of 7.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trichloro-N-(8-methyl-7,8,9,10-tetrahydronaphtho[1,2-b][1]benzofuran-5-yl)benzenesulfonamide is sourced from PubChem (CID 25035364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).