propan-2-yl 5-[(4-ethoxyphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate

C21H23NO6S — CID 7013371

IUPACpropan-2-yl 5-[(4-ethoxyphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
SMILESCCOc1ccc(S(=O)(=O)Nc2ccc3oc(C)c(C(=O)OC(C)C)c3c2)cc1
InChIInChI=1S/C21H23NO6S/c1-5-26-16-7-9-17(10-8-16)29(24,25)22-15-6-11-19-18(12-15)20(14(4)28-19)21(23)27-13(2)3/h6-13,22H,5H2,1-4H3
InChIKeyFMXIDLZEXJNVTB-UHFFFAOYSA-N
MW417.48 g/mol
LogP4.51
Rot. Bonds7

About propan-2-yl 5-[(4-ethoxyphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate

propan-2-yl 5-[(4-ethoxyphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate (PubChem CID 7013371) has the molecular formula C21H23NO6S and a molecular weight of 417.48 g/mol. Its IUPAC name is propan-2-yl 5-[(4-ethoxyphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-[(4-ethoxyphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
PubChem CID7013371
Molecular FormulaC21H23NO6S
Molecular Weight417.48 g/mol
Exact Mass417.12
IUPAC Namepropan-2-yl 5-[(4-ethoxyphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
SMILESCCOc1ccc(S(=O)(=O)Nc2ccc3oc(C)c(C(=O)OC(C)C)c3c2)cc1
InChIInChI=1S/C21H23NO6S/c1-5-26-16-7-9-17(10-8-16)29(24,25)22-15-6-11-19-18(12-15)20(14(4)28-19)21(23)27-13(2)3/h6-13,22H,5H2,1-4H3
InChIKeyFMXIDLZEXJNVTB-UHFFFAOYSA-N
XLogP4.51
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

butyl 5-[(4-methoxyphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
CID 5061732
propan-2-yl 2-methyl-5-(thiophen-2-ylsulfonylamino)-1-benzofuran-3-carboxylate
CID 1079384
N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-4-methoxybenzenesulfonamide
CID 1098492
dipropan-2-yl 5-[(4-ethoxyphenyl)sulfonylamino]benzene-1,3-dicarboxylate
CID 22773036
propyl 5-[(4-fluorophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
CID 25039522
propyl 5-(benzenesulfonamido)-2-methyl-1-benzofuran-3-carboxylate
CID 25043109
propan-2-yl 5-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxy-2-methyl-1-benzofuran-3-carboxylate
CID 914239
4-ethoxy-N-[(8S)-8-methyl-6,7,8,9-tetrahydrodibenzofuran-2-yl]benzenesulfonamide
CID 1183850
propan-2-yl 5-(2-methoxy-2-oxoethoxy)-2-methyl-1-benzofuran-3-carboxylate
CID 854534
ethyl 5-[(4-chloro-3-nitrophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
CID 2867458
ethyl 5-[(4-fluoro-3-nitrophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
CID 15993511
propan-2-yl 5-[2-(diethylamino)-2-oxoethoxy]-2-methyl-1-benzofuran-3-carboxylate
CID 741795

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-[(4-ethoxyphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate?
The IUPAC name of propan-2-yl 5-[(4-ethoxyphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate (CID 7013371) is propan-2-yl 5-[(4-ethoxyphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate.
What is the SMILES notation for propan-2-yl 5-[(4-ethoxyphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate?
The canonical SMILES for propan-2-yl 5-[(4-ethoxyphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate is CCOc1ccc(S(=O)(=O)Nc2ccc3oc(C)c(C(=O)OC(C)C)c3c2)cc1.
What is the InChIKey of propan-2-yl 5-[(4-ethoxyphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate?
The InChIKey is FMXIDLZEXJNVTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO6S/c1-5-26-16-7-9-17(10-8-16)29(24,25)22-15-6-11-19-18(12-15)20(14(4)28-19)21(23)27-13(2)3/h6-13,22H,5H2,1-4H3.
What are the key properties of propan-2-yl 5-[(4-ethoxyphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate?
propan-2-yl 5-[(4-ethoxyphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate has a molecular weight of 417.48 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-[(4-ethoxyphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate is sourced from PubChem (CID 7013371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).