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

C23H19Br2NO3S — CID 25036570

IUPAC2,5-dibromo-N-(8-methyl-7,8,9,10-tetrahydronaphtho[1,2-b][1]benzofuran-5-yl)benzenesulfonamide
SMILESCC1CCc2oc3c(cc(NS(=O)(=O)c4cc(Br)ccc4Br)c4ccccc43)c2C1
InChIInChI=1S/C23H19Br2NO3S/c1-13-6-9-21-17(10-13)18-12-20(15-4-2-3-5-16(15)23(18)29-21)26-30(27,28)22-11-14(24)7-8-19(22)25/h2-5,7-8,11-13,26H,6,9-10H2,1H3
InChIKeyYTSDOZNQGCDZMC-UHFFFAOYSA-N
MW549.28 g/mol
LogP7.04
Rot. Bonds3

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

2,5-dibromo-N-(8-methyl-7,8,9,10-tetrahydronaphtho[1,2-b][1]benzofuran-5-yl)benzenesulfonamide (PubChem CID 25036570) has the molecular formula C23H19Br2NO3S and a molecular weight of 549.28 g/mol. Its IUPAC name is 2,5-dibromo-N-(8-methyl-7,8,9,10-tetrahydronaphtho[1,2-b][1]benzofuran-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name2,5-dibromo-N-(8-methyl-7,8,9,10-tetrahydronaphtho[1,2-b][1]benzofuran-5-yl)benzenesulfonamide
PubChem CID25036570
Molecular FormulaC23H19Br2NO3S
Molecular Weight549.28 g/mol
Exact Mass546.95
IUPAC Name2,5-dibromo-N-(8-methyl-7,8,9,10-tetrahydronaphtho[1,2-b][1]benzofuran-5-yl)benzenesulfonamide
SMILESCC1CCc2oc3c(cc(NS(=O)(=O)c4cc(Br)ccc4Br)c4ccccc43)c2C1
InChIInChI=1S/C23H19Br2NO3S/c1-13-6-9-21-17(10-13)18-12-20(15-4-2-3-5-16(15)23(18)29-21)26-30(27,28)22-11-14(24)7-8-19(22)25/h2-5,7-8,11-13,26H,6,9-10H2,1H3
InChIKeyYTSDOZNQGCDZMC-UHFFFAOYSA-N
XLogP7.04
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.28
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-N-(8-methyl-7,8,9,10-tetrahydronaphtho[1,2-b][1]benzofuran-5-yl)benzenesulfonamide?
The IUPAC name of 2,5-dibromo-N-(8-methyl-7,8,9,10-tetrahydronaphtho[1,2-b][1]benzofuran-5-yl)benzenesulfonamide (CID 25036570) is 2,5-dibromo-N-(8-methyl-7,8,9,10-tetrahydronaphtho[1,2-b][1]benzofuran-5-yl)benzenesulfonamide.
What is the SMILES notation for 2,5-dibromo-N-(8-methyl-7,8,9,10-tetrahydronaphtho[1,2-b][1]benzofuran-5-yl)benzenesulfonamide?
The canonical SMILES for 2,5-dibromo-N-(8-methyl-7,8,9,10-tetrahydronaphtho[1,2-b][1]benzofuran-5-yl)benzenesulfonamide is CC1CCc2oc3c(cc(NS(=O)(=O)c4cc(Br)ccc4Br)c4ccccc43)c2C1.
What is the InChIKey of 2,5-dibromo-N-(8-methyl-7,8,9,10-tetrahydronaphtho[1,2-b][1]benzofuran-5-yl)benzenesulfonamide?
The InChIKey is YTSDOZNQGCDZMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Br2NO3S/c1-13-6-9-21-17(10-13)18-12-20(15-4-2-3-5-16(15)23(18)29-21)26-30(27,28)22-11-14(24)7-8-19(22)25/h2-5,7-8,11-13,26H,6,9-10H2,1H3.
What are the key properties of 2,5-dibromo-N-(8-methyl-7,8,9,10-tetrahydronaphtho[1,2-b][1]benzofuran-5-yl)benzenesulfonamide?
2,5-dibromo-N-(8-methyl-7,8,9,10-tetrahydronaphtho[1,2-b][1]benzofuran-5-yl)benzenesulfonamide has a molecular weight of 549.28 g/mol, XLogP of 7.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-N-(8-methyl-7,8,9,10-tetrahydronaphtho[1,2-b][1]benzofuran-5-yl)benzenesulfonamide is sourced from PubChem (CID 25036570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).