butyl 5-[(4-methoxyphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate

C21H23NO6S — CID 5061732

IUPACbutyl 5-[(4-methoxyphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
SMILESCCCCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3ccc(OC)cc3)cc12
InChIInChI=1S/C21H23NO6S/c1-4-5-12-27-21(23)20-14(2)28-19-11-6-15(13-18(19)20)22-29(24,25)17-9-7-16(26-3)8-10-17/h6-11,13,22H,4-5,12H2,1-3H3
InChIKeyUUOCCGPYFOUFQU-UHFFFAOYSA-N
MW417.48 g/mol
LogP4.51
Rot. Bonds8

About butyl 5-[(4-methoxyphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate

butyl 5-[(4-methoxyphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate (PubChem CID 5061732) has the molecular formula C21H23NO6S and a molecular weight of 417.48 g/mol. Its IUPAC name is butyl 5-[(4-methoxyphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Namebutyl 5-[(4-methoxyphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
PubChem CID5061732
Molecular FormulaC21H23NO6S
Molecular Weight417.48 g/mol
Exact Mass417.12
IUPAC Namebutyl 5-[(4-methoxyphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
SMILESCCCCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3ccc(OC)cc3)cc12
InChIInChI=1S/C21H23NO6S/c1-4-5-12-27-21(23)20-14(2)28-19-11-6-15(13-18(19)20)22-29(24,25)17-9-7-16(26-3)8-10-17/h6-11,13,22H,4-5,12H2,1-3H3
InChIKeyUUOCCGPYFOUFQU-UHFFFAOYSA-N
XLogP4.51
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

propyl 5-[(4-fluorophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
CID 25039522
propyl 5-(benzenesulfonamido)-2-methyl-1-benzofuran-3-carboxylate
CID 25043109
N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-4-methoxybenzenesulfonamide
CID 1098492
propan-2-yl 5-[(4-ethoxyphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
CID 7013371
butyl 4-[(5-methoxy-2-methyl-1-benzofuran-3-carbonyl)amino]benzoate
CID 51065492
ethyl 5-[(4-fluoro-3-nitrophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
CID 15993511
ethyl 5-[(4-chloro-3-nitrophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
CID 2867458
2-methoxyethyl 5-[(2,5-dichlorophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
CID 2887999
pentyl 5-[(4-tert-butylphenyl)sulfonylamino]-2,6-dimethyl-1-benzofuran-3-carboxylate
CID 4855583
methyl 2-methyl-5-[(4-methyl-3-nitrophenyl)sulfonylamino]-1-benzofuran-3-carboxylate
CID 2938246
benzyl 5-[(4-methoxy-3-nitrophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
CID 2946060
methyl 2-methyl-5-[(2,4,5-trimethylphenyl)sulfonylamino]-1-benzofuran-3-carboxylate
CID 1304159

Frequently Asked Questions

What is the IUPAC name of butyl 5-[(4-methoxyphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate?
The IUPAC name of butyl 5-[(4-methoxyphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate (CID 5061732) is butyl 5-[(4-methoxyphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate.
What is the SMILES notation for butyl 5-[(4-methoxyphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate?
The canonical SMILES for butyl 5-[(4-methoxyphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate is CCCCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3ccc(OC)cc3)cc12.
What is the InChIKey of butyl 5-[(4-methoxyphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate?
The InChIKey is UUOCCGPYFOUFQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO6S/c1-4-5-12-27-21(23)20-14(2)28-19-11-6-15(13-18(19)20)22-29(24,25)17-9-7-16(26-3)8-10-17/h6-11,13,22H,4-5,12H2,1-3H3.
What are the key properties of butyl 5-[(4-methoxyphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate?
butyl 5-[(4-methoxyphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate has a molecular weight of 417.48 g/mol, XLogP of 4.51, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 5-[(4-methoxyphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate is sourced from PubChem (CID 5061732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).