methyl 5-[butanoyl-(4-chlorophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate

C21H20ClNO6S — CID 1110200

IUPACmethyl 5-[butanoyl-(4-chlorophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
SMILESCCCC(=O)N(c1ccc2oc(C)c(C(=O)OC)c2c1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H20ClNO6S/c1-4-5-19(24)23(30(26,27)16-9-6-14(22)7-10-16)15-8-11-18-17(12-15)20(13(2)29-18)21(25)28-3/h6-12H,4-5H2,1-3H3
InChIKeyLSIJAFXFPQNMNL-UHFFFAOYSA-N
MW449.91 g/mol
LogP4.70
Rot. Bonds6

About methyl 5-[butanoyl-(4-chlorophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate

methyl 5-[butanoyl-(4-chlorophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate (PubChem CID 1110200) has the molecular formula C21H20ClNO6S and a molecular weight of 449.91 g/mol. Its IUPAC name is methyl 5-[butanoyl-(4-chlorophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[butanoyl-(4-chlorophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
PubChem CID1110200
Molecular FormulaC21H20ClNO6S
Molecular Weight449.91 g/mol
Exact Mass449.07
IUPAC Namemethyl 5-[butanoyl-(4-chlorophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
SMILESCCCC(=O)N(c1ccc2oc(C)c(C(=O)OC)c2c1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H20ClNO6S/c1-4-5-19(24)23(30(26,27)16-9-6-14(22)7-10-16)15-8-11-18-17(12-15)20(13(2)29-18)21(25)28-3/h6-12H,4-5H2,1-3H3
InChIKeyLSIJAFXFPQNMNL-UHFFFAOYSA-N
XLogP4.70
TPSA93.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.91
LogP ≤ 54.70
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
methyl 5-[(4-chlorophenyl)sulfonyl-(2,6-dimethoxybenzoyl)amino]-2-methyl-1-benzofuran-3-carboxylate
CID 6617647
methyl 5-[acetyl-(4-ethoxyphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
CID 992565
methyl 5-[acetyl-(4-tert-butylphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
CID 6618093
methyl 5-[benzenesulfonyl-(2-chlorobenzoyl)amino]-2-methyl-1-benzofuran-3-carboxylate
CID 1183885
ethyl 5-[acetyl-(4-methylphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
CID 6618100
ethyl 5-[[2-(4-chlorobenzoyl)benzoyl]-(4-methylphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
CID 23856043
N-(4-chlorophenyl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)butanamide
CID 3311047
ethyl 5-[butanoyl-(4-ethylphenyl)sulfonylamino]-2-phenyl-1-benzofuran-3-carboxylate
CID 22331803
ethyl 5-[acetyl-(4-ethoxyphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
CID 992564
ethyl 5-[(2-chlorobenzoyl)-(4-ethylphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
CID 23935281
methyl 5-[(4-bromophenyl)sulfonyl-phenoxycarbonylamino]-2-methyl-1-benzofuran-3-carboxylate
CID 23735014

Frequently Asked Questions

What is the IUPAC name of methyl 5-[butanoyl-(4-chlorophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate?
The IUPAC name of methyl 5-[butanoyl-(4-chlorophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate (CID 1110200) is methyl 5-[butanoyl-(4-chlorophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate.
What is the SMILES notation for methyl 5-[butanoyl-(4-chlorophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate?
The canonical SMILES for methyl 5-[butanoyl-(4-chlorophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate is CCCC(=O)N(c1ccc2oc(C)c(C(=O)OC)c2c1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of methyl 5-[butanoyl-(4-chlorophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate?
The InChIKey is LSIJAFXFPQNMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClNO6S/c1-4-5-19(24)23(30(26,27)16-9-6-14(22)7-10-16)15-8-11-18-17(12-15)20(13(2)29-18)21(25)28-3/h6-12H,4-5H2,1-3H3.
What are the key properties of methyl 5-[butanoyl-(4-chlorophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate?
methyl 5-[butanoyl-(4-chlorophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate has a molecular weight of 449.91 g/mol, XLogP of 4.70, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[butanoyl-(4-chlorophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate is sourced from PubChem (CID 1110200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).