methyl 2-methyl-5-[[4-(2-methylpropyl)phenyl]sulfonyl-(pyridine-4-carbonyl)amino]-1-benzofuran-3-carboxylate

C27H26N2O6S — CID 23798997

IUPACmethyl 2-methyl-5-[[4-(2-methylpropyl)phenyl]sulfonyl-(pyridine-4-carbonyl)amino]-1-benzofuran-3-carboxylate
SMILESCOC(=O)c1c(C)oc2ccc(N(C(=O)c3ccncc3)S(=O)(=O)c3ccc(CC(C)C)cc3)cc12
InChIInChI=1S/C27H26N2O6S/c1-17(2)15-19-5-8-22(9-6-19)36(32,33)29(26(30)20-11-13-28-14-12-20)21-7-10-24-23(16-21)25(18(3)35-24)27(31)34-4/h5-14,16-17H,15H2,1-4H3
InChIKeyPIPHFLRDHKHISQ-UHFFFAOYSA-N
MW506.58 g/mol
LogP5.16
Rot. Bonds7

About methyl 2-methyl-5-[[4-(2-methylpropyl)phenyl]sulfonyl-(pyridine-4-carbonyl)amino]-1-benzofuran-3-carboxylate

methyl 2-methyl-5-[[4-(2-methylpropyl)phenyl]sulfonyl-(pyridine-4-carbonyl)amino]-1-benzofuran-3-carboxylate (PubChem CID 23798997) has the molecular formula C27H26N2O6S and a molecular weight of 506.58 g/mol. Its IUPAC name is methyl 2-methyl-5-[[4-(2-methylpropyl)phenyl]sulfonyl-(pyridine-4-carbonyl)amino]-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-5-[[4-(2-methylpropyl)phenyl]sulfonyl-(pyridine-4-carbonyl)amino]-1-benzofuran-3-carboxylate
PubChem CID23798997
Molecular FormulaC27H26N2O6S
Molecular Weight506.58 g/mol
Exact Mass506.15
IUPAC Namemethyl 2-methyl-5-[[4-(2-methylpropyl)phenyl]sulfonyl-(pyridine-4-carbonyl)amino]-1-benzofuran-3-carboxylate
SMILESCOC(=O)c1c(C)oc2ccc(N(C(=O)c3ccncc3)S(=O)(=O)c3ccc(CC(C)C)cc3)cc12
InChIInChI=1S/C27H26N2O6S/c1-17(2)15-19-5-8-22(9-6-19)36(32,33)29(26(30)20-11-13-28-14-12-20)21-7-10-24-23(16-21)25(18(3)35-24)27(31)34-4/h5-14,16-17H,15H2,1-4H3
InChIKeyPIPHFLRDHKHISQ-UHFFFAOYSA-N
XLogP5.16
TPSA106.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.58
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 5-[(2,4-dimethylphenyl)sulfonyl-(pyridine-4-carbonyl)amino]-2-methyl-1-benzofuran-3-carboxylate
CID 992532
ethyl 5-[(4-methoxyphenyl)sulfonyl-(pyridine-4-carbonyl)amino]-2-phenyl-1-benzofuran-3-carboxylate
CID 4519636
N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-(2,4,5-trimethylphenyl)sulfonylpyridine-4-carboxamide
CID 992538
ethyl 5-[(4-ethylphenyl)sulfonyl-(4-nitrobenzoyl)amino]-2-methyl-1-benzofuran-3-carboxylate
CID 15998902
methyl 5-[(4-chlorophenyl)sulfonyl-(2,6-dimethoxybenzoyl)amino]-2-methyl-1-benzofuran-3-carboxylate
CID 6617647
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-[butanoyl-(4-chlorophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
CID 1110200
methyl 5-[benzenesulfonyl-(2-chlorobenzoyl)amino]-2-methyl-1-benzofuran-3-carboxylate
CID 1183885
ethyl 5-[benzenesulfonyl-(4-methylbenzoyl)amino]-2-methyl-1-benzofuran-3-carboxylate
CID 2340141
methyl 5-[benzenesulfonyl(morpholine-4-carbonyl)amino]-2-methyl-1-benzofuran-3-carboxylate
CID 23939725
ethyl 5-[butanoyl-(4-ethylphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
CID 22331187

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-5-[[4-(2-methylpropyl)phenyl]sulfonyl-(pyridine-4-carbonyl)amino]-1-benzofuran-3-carboxylate?
The IUPAC name of methyl 2-methyl-5-[[4-(2-methylpropyl)phenyl]sulfonyl-(pyridine-4-carbonyl)amino]-1-benzofuran-3-carboxylate (CID 23798997) is methyl 2-methyl-5-[[4-(2-methylpropyl)phenyl]sulfonyl-(pyridine-4-carbonyl)amino]-1-benzofuran-3-carboxylate.
What is the SMILES notation for methyl 2-methyl-5-[[4-(2-methylpropyl)phenyl]sulfonyl-(pyridine-4-carbonyl)amino]-1-benzofuran-3-carboxylate?
The canonical SMILES for methyl 2-methyl-5-[[4-(2-methylpropyl)phenyl]sulfonyl-(pyridine-4-carbonyl)amino]-1-benzofuran-3-carboxylate is COC(=O)c1c(C)oc2ccc(N(C(=O)c3ccncc3)S(=O)(=O)c3ccc(CC(C)C)cc3)cc12.
What is the InChIKey of methyl 2-methyl-5-[[4-(2-methylpropyl)phenyl]sulfonyl-(pyridine-4-carbonyl)amino]-1-benzofuran-3-carboxylate?
The InChIKey is PIPHFLRDHKHISQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O6S/c1-17(2)15-19-5-8-22(9-6-19)36(32,33)29(26(30)20-11-13-28-14-12-20)21-7-10-24-23(16-21)25(18(3)35-24)27(31)34-4/h5-14,16-17H,15H2,1-4H3.
What are the key properties of methyl 2-methyl-5-[[4-(2-methylpropyl)phenyl]sulfonyl-(pyridine-4-carbonyl)amino]-1-benzofuran-3-carboxylate?
methyl 2-methyl-5-[[4-(2-methylpropyl)phenyl]sulfonyl-(pyridine-4-carbonyl)amino]-1-benzofuran-3-carboxylate has a molecular weight of 506.58 g/mol, XLogP of 5.16, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-5-[[4-(2-methylpropyl)phenyl]sulfonyl-(pyridine-4-carbonyl)amino]-1-benzofuran-3-carboxylate is sourced from PubChem (CID 23798997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).