methyl 2-butyl-5-(methanesulfonamido)-1-benzofuran-3-carboxylate

C15H19NO5S — CID 68747130

IUPACmethyl 2-butyl-5-(methanesulfonamido)-1-benzofuran-3-carboxylate
SMILESCCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)OC
InChIInChI=1S/C15H19NO5S/c1-4-5-6-13-14(15(17)20-2)11-9-10(16-22(3,18)19)7-8-12(11)21-13/h7-9,16H,4-6H2,1-3H3
InChIKeyXCLCEPAFXUYYOE-UHFFFAOYSA-N
MW325.39 g/mol
LogP2.93
Rot. Bonds6

About methyl 2-butyl-5-(methanesulfonamido)-1-benzofuran-3-carboxylate

methyl 2-butyl-5-(methanesulfonamido)-1-benzofuran-3-carboxylate (PubChem CID 68747130) has the molecular formula C15H19NO5S and a molecular weight of 325.39 g/mol. Its IUPAC name is methyl 2-butyl-5-(methanesulfonamido)-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-butyl-5-(methanesulfonamido)-1-benzofuran-3-carboxylate
PubChem CID68747130
Molecular FormulaC15H19NO5S
Molecular Weight325.39 g/mol
Exact Mass325.10
IUPAC Namemethyl 2-butyl-5-(methanesulfonamido)-1-benzofuran-3-carboxylate
SMILESCCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)OC
InChIInChI=1S/C15H19NO5S/c1-4-5-6-13-14(15(17)20-2)11-9-10(16-22(3,18)19)7-8-12(11)21-13/h7-9,16H,4-6H2,1-3H3
InChIKeyXCLCEPAFXUYYOE-UHFFFAOYSA-N
XLogP2.93
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[2-butyl-5-(methanesulfonamido)-1-benzofuran-3-carbonyl]phenyl] trifluoromethanesulfonate
CID 71656620
N-[3-[4-[3-[bis(1,1-dideuteriobutyl)amino]-1,1,2,2,3,3-hexadeuteriopropoxy]benzoyl]-2-butyl-1-benzofuran-5-yl]methanesulfonamide;hydrochloride
CID 72734946
N-[2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-yl]methanesulfonamide;hydrogen sulfate
CID 56941412
methyl 2-hexyl-1-benzofuran-3-carboxylate
CID 102288995
N-[2-butyl-3-[3-methylsulfonyl-4-(3-piperidin-1-ylpropoxy)benzoyl]-1-benzofuran-5-yl]methanesulfonamide
CID 141449435
N-[2-butyl-3-[4-[3-(dibutylamino)propoxy]phenoxy]-1-benzofuran-5-yl]methanesulfonamide;hydrochloride
CID 141320691
methyl 2-(methoxymethyl)-5-[(2,4,5-trimethylphenyl)sulfonylamino]-1-benzofuran-3-carboxylate
CID 25035781
N-[3-[4-[3-(dibutylamino)propoxy]benzoyl]-2-(2,2,3,3,4,4,4-heptadeuteriobutyl)-1-benzofuran-5-yl]methanesulfonamide
CID 131674223
3-[(3-ethoxycarbonyl-2-propyl-1-benzofuran-5-yl)sulfamoyl]benzoic acid
CID 25041888
[2-butyl-5-(propan-2-ylsulfamoylamino)-1-benzofuran-3-yl]-[4-[3-(dibutylamino)propoxy]phenyl]methanone
CID 164609678
methyl 2-butyl-3-[4-(3-chloropropoxy)benzoyl]-1-benzofuran-5-carboxylate
CID 141302889
N-(2-butyl-1,3-benzoxazol-5-yl)methanesulfonamide
CID 22973776

Frequently Asked Questions

What is the IUPAC name of methyl 2-butyl-5-(methanesulfonamido)-1-benzofuran-3-carboxylate?
The IUPAC name of methyl 2-butyl-5-(methanesulfonamido)-1-benzofuran-3-carboxylate (CID 68747130) is methyl 2-butyl-5-(methanesulfonamido)-1-benzofuran-3-carboxylate.
What is the SMILES notation for methyl 2-butyl-5-(methanesulfonamido)-1-benzofuran-3-carboxylate?
The canonical SMILES for methyl 2-butyl-5-(methanesulfonamido)-1-benzofuran-3-carboxylate is CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)OC.
What is the InChIKey of methyl 2-butyl-5-(methanesulfonamido)-1-benzofuran-3-carboxylate?
The InChIKey is XCLCEPAFXUYYOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO5S/c1-4-5-6-13-14(15(17)20-2)11-9-10(16-22(3,18)19)7-8-12(11)21-13/h7-9,16H,4-6H2,1-3H3.
What are the key properties of methyl 2-butyl-5-(methanesulfonamido)-1-benzofuran-3-carboxylate?
methyl 2-butyl-5-(methanesulfonamido)-1-benzofuran-3-carboxylate has a molecular weight of 325.39 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-butyl-5-(methanesulfonamido)-1-benzofuran-3-carboxylate is sourced from PubChem (CID 68747130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).