ethyl 5-[butanoyl-(4-ethylphenyl)sulfonylamino]-2-phenyl-1-benzofuran-3-carboxylate

C29H29NO6S — CID 22331803

IUPACethyl 5-[butanoyl-(4-ethylphenyl)sulfonylamino]-2-phenyl-1-benzofuran-3-carboxylate
SMILESCCCC(=O)N(c1ccc2oc(-c3ccccc3)c(C(=O)OCC)c2c1)S(=O)(=O)c1ccc(CC)cc1
InChIInChI=1S/C29H29NO6S/c1-4-10-26(31)30(37(33,34)23-16-13-20(5-2)14-17-23)22-15-18-25-24(19-22)27(29(32)35-6-3)28(36-25)21-11-8-7-9-12-21/h7-9,11-19H,4-6,10H2,1-3H3
InChIKeyMPAYKGGFMHHMIT-UHFFFAOYSA-N
MW519.62 g/mol
LogP6.36
Rot. Bonds9

About ethyl 5-[butanoyl-(4-ethylphenyl)sulfonylamino]-2-phenyl-1-benzofuran-3-carboxylate

ethyl 5-[butanoyl-(4-ethylphenyl)sulfonylamino]-2-phenyl-1-benzofuran-3-carboxylate (PubChem CID 22331803) has the molecular formula C29H29NO6S and a molecular weight of 519.62 g/mol. Its IUPAC name is ethyl 5-[butanoyl-(4-ethylphenyl)sulfonylamino]-2-phenyl-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[butanoyl-(4-ethylphenyl)sulfonylamino]-2-phenyl-1-benzofuran-3-carboxylate
PubChem CID22331803
Molecular FormulaC29H29NO6S
Molecular Weight519.62 g/mol
Exact Mass519.17
IUPAC Nameethyl 5-[butanoyl-(4-ethylphenyl)sulfonylamino]-2-phenyl-1-benzofuran-3-carboxylate
SMILESCCCC(=O)N(c1ccc2oc(-c3ccccc3)c(C(=O)OCC)c2c1)S(=O)(=O)c1ccc(CC)cc1
InChIInChI=1S/C29H29NO6S/c1-4-10-26(31)30(37(33,34)23-16-13-20(5-2)14-17-23)22-15-18-25-24(19-22)27(29(32)35-6-3)28(36-25)21-11-8-7-9-12-21/h7-9,11-19H,4-6,10H2,1-3H3
InChIKeyMPAYKGGFMHHMIT-UHFFFAOYSA-N
XLogP6.36
TPSA93.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.62
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-[butanoyl-(4-ethylphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
CID 22331187
ethyl 5-[(4-methoxyphenyl)sulfonyl-(pyridine-4-carbonyl)amino]-2-phenyl-1-benzofuran-3-carboxylate
CID 4519636
ethyl 5-[(4-bromophenyl)sulfonyl-(morpholine-4-carbonyl)amino]-2-phenyl-1-benzofuran-3-carboxylate
CID 23968835
ethyl 5-[(2-chlorobenzoyl)-(4-ethylphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
CID 23935281
ethyl 5-[(4-tert-butylphenyl)sulfonyl-(4-nitrobenzoyl)amino]-2-phenyl-1-benzofuran-3-carboxylate
CID 4257944
ethyl 5-[(4-ethoxyphenyl)sulfonyl-(4-nitrobenzoyl)amino]-2-phenyl-1-benzofuran-3-carboxylate
CID 23833363
ethyl 5-[acetyl-(4-methylphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
CID 6618100
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-[(4-ethylphenyl)sulfonyl-(4-nitrobenzoyl)amino]-2-methyl-1-benzofuran-3-carboxylate
CID 15998902
ethyl 5-[acetyl-(4-ethoxyphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
CID 992564
ethyl 5-[(4-chlorobenzoyl)-(2,4,5-trimethylphenyl)sulfonylamino]-2-phenyl-1-benzofuran-3-carboxylate
CID 23945511

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[butanoyl-(4-ethylphenyl)sulfonylamino]-2-phenyl-1-benzofuran-3-carboxylate?
The IUPAC name of ethyl 5-[butanoyl-(4-ethylphenyl)sulfonylamino]-2-phenyl-1-benzofuran-3-carboxylate (CID 22331803) is ethyl 5-[butanoyl-(4-ethylphenyl)sulfonylamino]-2-phenyl-1-benzofuran-3-carboxylate.
What is the SMILES notation for ethyl 5-[butanoyl-(4-ethylphenyl)sulfonylamino]-2-phenyl-1-benzofuran-3-carboxylate?
The canonical SMILES for ethyl 5-[butanoyl-(4-ethylphenyl)sulfonylamino]-2-phenyl-1-benzofuran-3-carboxylate is CCCC(=O)N(c1ccc2oc(-c3ccccc3)c(C(=O)OCC)c2c1)S(=O)(=O)c1ccc(CC)cc1.
What is the InChIKey of ethyl 5-[butanoyl-(4-ethylphenyl)sulfonylamino]-2-phenyl-1-benzofuran-3-carboxylate?
The InChIKey is MPAYKGGFMHHMIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO6S/c1-4-10-26(31)30(37(33,34)23-16-13-20(5-2)14-17-23)22-15-18-25-24(19-22)27(29(32)35-6-3)28(36-25)21-11-8-7-9-12-21/h7-9,11-19H,4-6,10H2,1-3H3.
What are the key properties of ethyl 5-[butanoyl-(4-ethylphenyl)sulfonylamino]-2-phenyl-1-benzofuran-3-carboxylate?
ethyl 5-[butanoyl-(4-ethylphenyl)sulfonylamino]-2-phenyl-1-benzofuran-3-carboxylate has a molecular weight of 519.62 g/mol, XLogP of 6.36, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[butanoyl-(4-ethylphenyl)sulfonylamino]-2-phenyl-1-benzofuran-3-carboxylate is sourced from PubChem (CID 22331803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).