N-(4-bromo-3-chlorophenyl)-N-[2-(4-chlorophenyl)-5-cyclopropyl-3-ethyl-1-benzofuran-6-yl]methanesulfonamide

C26H22BrCl2NO3S — CID 158496238

IUPACN-(4-bromo-3-chlorophenyl)-N-[2-(4-chlorophenyl)-5-cyclopropyl-3-ethyl-1-benzofuran-6-yl]methanesulfonamide
SMILESCCc1c(-c2ccc(Cl)cc2)oc2cc(N(c3ccc(Br)c(Cl)c3)S(C)(=O)=O)c(C3CC3)cc12
InChIInChI=1S/C26H22BrCl2NO3S/c1-3-19-21-13-20(15-4-5-15)24(14-25(21)33-26(19)16-6-8-17(28)9-7-16)30(34(2,31)32)18-10-11-22(27)23(29)12-18/h6-15H,3-5H2,1-2H3
InChIKeyHJIDRTLKPFWMKB-UHFFFAOYSA-N
MW579.34 g/mol
LogP8.71
Rot. Bonds6

About N-(4-bromo-3-chlorophenyl)-N-[2-(4-chlorophenyl)-5-cyclopropyl-3-ethyl-1-benzofuran-6-yl]methanesulfonamide

N-(4-bromo-3-chlorophenyl)-N-[2-(4-chlorophenyl)-5-cyclopropyl-3-ethyl-1-benzofuran-6-yl]methanesulfonamide (PubChem CID 158496238) has the molecular formula C26H22BrCl2NO3S and a molecular weight of 579.34 g/mol. Its IUPAC name is N-(4-bromo-3-chlorophenyl)-N-[2-(4-chlorophenyl)-5-cyclopropyl-3-ethyl-1-benzofuran-6-yl]methanesulfonamide.

Molecular Properties

Compound NameN-(4-bromo-3-chlorophenyl)-N-[2-(4-chlorophenyl)-5-cyclopropyl-3-ethyl-1-benzofuran-6-yl]methanesulfonamide
PubChem CID158496238
Molecular FormulaC26H22BrCl2NO3S
Molecular Weight579.34 g/mol
Exact Mass576.99
IUPAC NameN-(4-bromo-3-chlorophenyl)-N-[2-(4-chlorophenyl)-5-cyclopropyl-3-ethyl-1-benzofuran-6-yl]methanesulfonamide
SMILESCCc1c(-c2ccc(Cl)cc2)oc2cc(N(c3ccc(Br)c(Cl)c3)S(C)(=O)=O)c(C3CC3)cc12
InChIInChI=1S/C26H22BrCl2NO3S/c1-3-19-21-13-20(15-4-5-15)24(14-25(21)33-26(19)16-6-8-17(28)9-7-16)30(34(2,31)32)18-10-11-22(27)23(29)12-18/h6-15H,3-5H2,1-2H3
InChIKeyHJIDRTLKPFWMKB-UHFFFAOYSA-N
XLogP8.71
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.34
LogP ≤ 58.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-chlorophenyl)-N-[2-(4-chlorophenyl)-5-cyclopropyl-3-ethyl-1-benzofuran-6-yl]methanesulfonamide?
The IUPAC name of N-(4-bromo-3-chlorophenyl)-N-[2-(4-chlorophenyl)-5-cyclopropyl-3-ethyl-1-benzofuran-6-yl]methanesulfonamide (CID 158496238) is N-(4-bromo-3-chlorophenyl)-N-[2-(4-chlorophenyl)-5-cyclopropyl-3-ethyl-1-benzofuran-6-yl]methanesulfonamide.
What is the SMILES notation for N-(4-bromo-3-chlorophenyl)-N-[2-(4-chlorophenyl)-5-cyclopropyl-3-ethyl-1-benzofuran-6-yl]methanesulfonamide?
The canonical SMILES for N-(4-bromo-3-chlorophenyl)-N-[2-(4-chlorophenyl)-5-cyclopropyl-3-ethyl-1-benzofuran-6-yl]methanesulfonamide is CCc1c(-c2ccc(Cl)cc2)oc2cc(N(c3ccc(Br)c(Cl)c3)S(C)(=O)=O)c(C3CC3)cc12.
What is the InChIKey of N-(4-bromo-3-chlorophenyl)-N-[2-(4-chlorophenyl)-5-cyclopropyl-3-ethyl-1-benzofuran-6-yl]methanesulfonamide?
The InChIKey is HJIDRTLKPFWMKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrCl2NO3S/c1-3-19-21-13-20(15-4-5-15)24(14-25(21)33-26(19)16-6-8-17(28)9-7-16)30(34(2,31)32)18-10-11-22(27)23(29)12-18/h6-15H,3-5H2,1-2H3.
What are the key properties of N-(4-bromo-3-chlorophenyl)-N-[2-(4-chlorophenyl)-5-cyclopropyl-3-ethyl-1-benzofuran-6-yl]methanesulfonamide?
N-(4-bromo-3-chlorophenyl)-N-[2-(4-chlorophenyl)-5-cyclopropyl-3-ethyl-1-benzofuran-6-yl]methanesulfonamide has a molecular weight of 579.34 g/mol, XLogP of 8.71, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-chlorophenyl)-N-[2-(4-chlorophenyl)-5-cyclopropyl-3-ethyl-1-benzofuran-6-yl]methanesulfonamide is sourced from PubChem (CID 158496238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).