methyl 5-[(4-bromophenyl)sulfonyl-phenoxycarbonylamino]-2-methyl-1-benzofuran-3-carboxylate

C24H18BrNO7S — CID 23735014

IUPACmethyl 5-[(4-bromophenyl)sulfonyl-phenoxycarbonylamino]-2-methyl-1-benzofuran-3-carboxylate
SMILESCOC(=O)c1c(C)oc2ccc(N(C(=O)Oc3ccccc3)S(=O)(=O)c3ccc(Br)cc3)cc12
InChIInChI=1S/C24H18BrNO7S/c1-15-22(23(27)31-2)20-14-17(10-13-21(20)32-15)26(24(28)33-18-6-4-3-5-7-18)34(29,30)19-11-8-16(25)9-12-19/h3-14H,1-2H3
InChIKeyUVAAKECCPSVBHR-UHFFFAOYSA-N
MW544.38 g/mol
LogP5.68
Rot. Bonds5

About methyl 5-[(4-bromophenyl)sulfonyl-phenoxycarbonylamino]-2-methyl-1-benzofuran-3-carboxylate

methyl 5-[(4-bromophenyl)sulfonyl-phenoxycarbonylamino]-2-methyl-1-benzofuran-3-carboxylate (PubChem CID 23735014) has the molecular formula C24H18BrNO7S and a molecular weight of 544.38 g/mol. Its IUPAC name is methyl 5-[(4-bromophenyl)sulfonyl-phenoxycarbonylamino]-2-methyl-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(4-bromophenyl)sulfonyl-phenoxycarbonylamino]-2-methyl-1-benzofuran-3-carboxylate
PubChem CID23735014
Molecular FormulaC24H18BrNO7S
Molecular Weight544.38 g/mol
Exact Mass543.00
IUPAC Namemethyl 5-[(4-bromophenyl)sulfonyl-phenoxycarbonylamino]-2-methyl-1-benzofuran-3-carboxylate
SMILESCOC(=O)c1c(C)oc2ccc(N(C(=O)Oc3ccccc3)S(=O)(=O)c3ccc(Br)cc3)cc12
InChIInChI=1S/C24H18BrNO7S/c1-15-22(23(27)31-2)20-14-17(10-13-21(20)32-15)26(24(28)33-18-6-4-3-5-7-18)34(29,30)19-11-8-16(25)9-12-19/h3-14H,1-2H3
InChIKeyUVAAKECCPSVBHR-UHFFFAOYSA-N
XLogP5.68
TPSA103.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.38
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 5-[benzenesulfonyl-(2-chlorobenzoyl)amino]-2-methyl-1-benzofuran-3-carboxylate
CID 1183885
ethyl 5-[(4-bromophenyl)sulfonyl-(3-phenylprop-2-enoyl)amino]-2-methyl-1-benzofuran-3-carboxylate
CID 3659707
methyl 5-[benzenesulfonyl(morpholine-4-carbonyl)amino]-2-methyl-1-benzofuran-3-carboxylate
CID 23939725
methyl 5-[acetyl-(4-tert-butylphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
CID 6618093
methyl 5-[acetyl-(4-ethoxyphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
CID 992565
methyl 5-[(4-chlorophenyl)sulfonyl-(2,6-dimethoxybenzoyl)amino]-2-methyl-1-benzofuran-3-carboxylate
CID 6617647
methyl 5-[butanoyl-(4-chlorophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
CID 1110200
ethyl 5-[benzenesulfonyl-(4-methylbenzoyl)amino]-2-methyl-1-benzofuran-3-carboxylate
CID 2340141
ethyl 5-[acetyl-(4-methylphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
CID 6618100
ethyl 5-[acetyl-(4-ethoxyphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
CID 992564
methyl 2-methyl-5-[[4-(2-methylpropyl)phenyl]sulfonyl-(pyridine-4-carbonyl)amino]-1-benzofuran-3-carboxylate
CID 23798997
ethyl 5-[(4-bromophenyl)sulfonyl-(morpholine-4-carbonyl)amino]-2-phenyl-1-benzofuran-3-carboxylate
CID 23968835

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(4-bromophenyl)sulfonyl-phenoxycarbonylamino]-2-methyl-1-benzofuran-3-carboxylate?
The IUPAC name of methyl 5-[(4-bromophenyl)sulfonyl-phenoxycarbonylamino]-2-methyl-1-benzofuran-3-carboxylate (CID 23735014) is methyl 5-[(4-bromophenyl)sulfonyl-phenoxycarbonylamino]-2-methyl-1-benzofuran-3-carboxylate.
What is the SMILES notation for methyl 5-[(4-bromophenyl)sulfonyl-phenoxycarbonylamino]-2-methyl-1-benzofuran-3-carboxylate?
The canonical SMILES for methyl 5-[(4-bromophenyl)sulfonyl-phenoxycarbonylamino]-2-methyl-1-benzofuran-3-carboxylate is COC(=O)c1c(C)oc2ccc(N(C(=O)Oc3ccccc3)S(=O)(=O)c3ccc(Br)cc3)cc12.
What is the InChIKey of methyl 5-[(4-bromophenyl)sulfonyl-phenoxycarbonylamino]-2-methyl-1-benzofuran-3-carboxylate?
The InChIKey is UVAAKECCPSVBHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18BrNO7S/c1-15-22(23(27)31-2)20-14-17(10-13-21(20)32-15)26(24(28)33-18-6-4-3-5-7-18)34(29,30)19-11-8-16(25)9-12-19/h3-14H,1-2H3.
What are the key properties of methyl 5-[(4-bromophenyl)sulfonyl-phenoxycarbonylamino]-2-methyl-1-benzofuran-3-carboxylate?
methyl 5-[(4-bromophenyl)sulfonyl-phenoxycarbonylamino]-2-methyl-1-benzofuran-3-carboxylate has a molecular weight of 544.38 g/mol, XLogP of 5.68, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(4-bromophenyl)sulfonyl-phenoxycarbonylamino]-2-methyl-1-benzofuran-3-carboxylate is sourced from PubChem (CID 23735014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).