methyl 5-[acetyl-(4-tert-butylphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate

C23H25NO6S — CID 6618093

IUPACmethyl 5-[acetyl-(4-tert-butylphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
SMILESCOC(=O)c1c(C)oc2ccc(N(C(C)=O)S(=O)(=O)c3ccc(C(C)(C)C)cc3)cc12
InChIInChI=1S/C23H25NO6S/c1-14-21(22(26)29-6)19-13-17(9-12-20(19)30-14)24(15(2)25)31(27,28)18-10-7-16(8-11-18)23(3,4)5/h7-13H,1-6H3
InChIKeyJNYDVVWYTHQFGT-UHFFFAOYSA-N
MW443.52 g/mol
LogP4.57
Rot. Bonds4

About methyl 5-[acetyl-(4-tert-butylphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate

methyl 5-[acetyl-(4-tert-butylphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate (PubChem CID 6618093) has the molecular formula C23H25NO6S and a molecular weight of 443.52 g/mol. Its IUPAC name is methyl 5-[acetyl-(4-tert-butylphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[acetyl-(4-tert-butylphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
PubChem CID6618093
Molecular FormulaC23H25NO6S
Molecular Weight443.52 g/mol
Exact Mass443.14
IUPAC Namemethyl 5-[acetyl-(4-tert-butylphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
SMILESCOC(=O)c1c(C)oc2ccc(N(C(C)=O)S(=O)(=O)c3ccc(C(C)(C)C)cc3)cc12
InChIInChI=1S/C23H25NO6S/c1-14-21(22(26)29-6)19-13-17(9-12-20(19)30-14)24(15(2)25)31(27,28)18-10-7-16(8-11-18)23(3,4)5/h7-13H,1-6H3
InChIKeyJNYDVVWYTHQFGT-UHFFFAOYSA-N
XLogP4.57
TPSA93.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.52
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 5-[acetyl-(4-ethoxyphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
CID 992565
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 5-[butanoyl-(4-chlorophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
CID 1110200
methyl 5-[(4-chlorophenyl)sulfonyl-(2,6-dimethoxybenzoyl)amino]-2-methyl-1-benzofuran-3-carboxylate
CID 6617647
methyl 5-[benzenesulfonyl-(2-chlorobenzoyl)amino]-2-methyl-1-benzofuran-3-carboxylate
CID 1183885
methyl 5-[(4-bromophenyl)sulfonyl-phenoxycarbonylamino]-2-methyl-1-benzofuran-3-carboxylate
CID 23735014
methyl 5-[benzenesulfonyl(morpholine-4-carbonyl)amino]-2-methyl-1-benzofuran-3-carboxylate
CID 23939725
ethyl 5-[acetyl-(2,4-dimethylphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
CID 992525
methyl 2-methyl-5-[[4-(2-methylpropyl)phenyl]sulfonyl-(pyridine-4-carbonyl)amino]-1-benzofuran-3-carboxylate
CID 23798997
ethyl 5-[acetyl-(4-chloro-3-nitrophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
CID 15992483
ethyl 5-[butanoyl-(4-ethylphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
CID 22331187

Frequently Asked Questions

What is the IUPAC name of methyl 5-[acetyl-(4-tert-butylphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate?
The IUPAC name of methyl 5-[acetyl-(4-tert-butylphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate (CID 6618093) is methyl 5-[acetyl-(4-tert-butylphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate.
What is the SMILES notation for methyl 5-[acetyl-(4-tert-butylphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate?
The canonical SMILES for methyl 5-[acetyl-(4-tert-butylphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate is COC(=O)c1c(C)oc2ccc(N(C(C)=O)S(=O)(=O)c3ccc(C(C)(C)C)cc3)cc12.
What is the InChIKey of methyl 5-[acetyl-(4-tert-butylphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate?
The InChIKey is JNYDVVWYTHQFGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO6S/c1-14-21(22(26)29-6)19-13-17(9-12-20(19)30-14)24(15(2)25)31(27,28)18-10-7-16(8-11-18)23(3,4)5/h7-13H,1-6H3.
What are the key properties of methyl 5-[acetyl-(4-tert-butylphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate?
methyl 5-[acetyl-(4-tert-butylphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate has a molecular weight of 443.52 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[acetyl-(4-tert-butylphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate is sourced from PubChem (CID 6618093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).