[2,6-dimethyl-4-[4-[[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]sulfamoyl]phenyl]phenyl] 3-methyl-1-benzofuran-2-carboxylate

C33H37NO7S — CID 68713904

IUPAC[2,6-dimethyl-4-[4-[[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]sulfamoyl]phenyl]phenyl] 3-methyl-1-benzofuran-2-carboxylate
SMILESCc1cc(-c2ccc(S(=O)(=O)NC(C(=O)OC(C)(C)C)C(C)C)cc2)cc(C)c1OC(=O)c1oc2ccccc2c1C
InChIInChI=1S/C33H37NO7S/c1-19(2)28(31(35)41-33(6,7)8)34-42(37,38)25-15-13-23(14-16-25)24-17-20(3)29(21(4)18-24)40-32(36)30-22(5)26-11-9-10-12-27(26)39-30/h9-19,28,34H,1-8H3
InChIKeyDNLIJFACLUERRZ-UHFFFAOYSA-N
MW591.73 g/mol
LogP6.89
Rot. Bonds8

About [2,6-dimethyl-4-[4-[[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]sulfamoyl]phenyl]phenyl] 3-methyl-1-benzofuran-2-carboxylate

[2,6-dimethyl-4-[4-[[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]sulfamoyl]phenyl]phenyl] 3-methyl-1-benzofuran-2-carboxylate (PubChem CID 68713904) has the molecular formula C33H37NO7S and a molecular weight of 591.73 g/mol. Its IUPAC name is [2,6-dimethyl-4-[4-[[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]sulfamoyl]phenyl]phenyl] 3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[2,6-dimethyl-4-[4-[[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]sulfamoyl]phenyl]phenyl] 3-methyl-1-benzofuran-2-carboxylate
PubChem CID68713904
Molecular FormulaC33H37NO7S
Molecular Weight591.73 g/mol
Exact Mass591.23
IUPAC Name[2,6-dimethyl-4-[4-[[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]sulfamoyl]phenyl]phenyl] 3-methyl-1-benzofuran-2-carboxylate
SMILESCc1cc(-c2ccc(S(=O)(=O)NC(C(=O)OC(C)(C)C)C(C)C)cc2)cc(C)c1OC(=O)c1oc2ccccc2c1C
InChIInChI=1S/C33H37NO7S/c1-19(2)28(31(35)41-33(6,7)8)34-42(37,38)25-15-13-23(14-16-25)24-17-20(3)29(21(4)18-24)40-32(36)30-22(5)26-11-9-10-12-27(26)39-30/h9-19,28,34H,1-8H3
InChIKeyDNLIJFACLUERRZ-UHFFFAOYSA-N
XLogP6.89
TPSA111.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.73
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2,6-dimethyl-4-[4-[[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]sulfamoyl]phenyl]phenyl] 3-methyl-1-benzofuran-2-carboxylate with MolForge

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Related Compounds

tert-butyl (2S)-2-[[4-(4-aminophenyl)phenyl]sulfonylamino]-3-methylbutanoate
CID 10525284
tert-butyl 2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-3-methylbutanoate
CID 70212133
tert-butyl (2R)-2-[(4-aminophenyl)sulfonylamino]-3-methylbutanoate
CID 10496531
tert-butyl 2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate
CID 54389295
tert-butyl (2R)-3-methyl-2-(6,7,8,9-tetrahydrodibenzofuran-3-ylsulfonylamino)butanoate
CID 12042322
tert-butyl (2S)-2-[(4-cyanophenyl)sulfonylamino]-3-methylbutanoate
CID 59460580
tert-butyl (2S)-2-[[4-[4-[(5,7-dichloro-4-methoxy-3-methyl-1-benzofuran-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoate
CID 68714769
tert-butyl 2-[[4-[4-(1-benzothiophen-3-ylcarbamoyloxy)phenyl]phenyl]sulfonylamino]-3-methylbutanoate
CID 67110442
tert-butyl (2S)-3-methyl-2-[[4-[4-[(5-methyl-1,3-benzoxazole-2-carbonyl)amino]phenyl]phenyl]sulfonylamino]butanoate
CID 68711043
tert-butyl 3-methyl-2-[[4-[4-(quinolin-2-ylmethoxy)phenyl]phenyl]sulfonylamino]butanoate
CID 67110207
methyl 3-methyl-2-[(4-phenylphenyl)sulfonylamino]butanoate
CID 3854139
tert-butyl 3-methyl-2-[[4-(4-quinolin-2-yloxyphenyl)phenyl]sulfonylamino]butanoate
CID 67110179

Frequently Asked Questions

What is the IUPAC name of [2,6-dimethyl-4-[4-[[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]sulfamoyl]phenyl]phenyl] 3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of [2,6-dimethyl-4-[4-[[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]sulfamoyl]phenyl]phenyl] 3-methyl-1-benzofuran-2-carboxylate (CID 68713904) is [2,6-dimethyl-4-[4-[[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]sulfamoyl]phenyl]phenyl] 3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for [2,6-dimethyl-4-[4-[[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]sulfamoyl]phenyl]phenyl] 3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for [2,6-dimethyl-4-[4-[[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]sulfamoyl]phenyl]phenyl] 3-methyl-1-benzofuran-2-carboxylate is Cc1cc(-c2ccc(S(=O)(=O)NC(C(=O)OC(C)(C)C)C(C)C)cc2)cc(C)c1OC(=O)c1oc2ccccc2c1C.
What is the InChIKey of [2,6-dimethyl-4-[4-[[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]sulfamoyl]phenyl]phenyl] 3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is DNLIJFACLUERRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37NO7S/c1-19(2)28(31(35)41-33(6,7)8)34-42(37,38)25-15-13-23(14-16-25)24-17-20(3)29(21(4)18-24)40-32(36)30-22(5)26-11-9-10-12-27(26)39-30/h9-19,28,34H,1-8H3.
What are the key properties of [2,6-dimethyl-4-[4-[[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]sulfamoyl]phenyl]phenyl] 3-methyl-1-benzofuran-2-carboxylate?
[2,6-dimethyl-4-[4-[[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]sulfamoyl]phenyl]phenyl] 3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 591.73 g/mol, XLogP of 6.89, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dimethyl-4-[4-[[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]sulfamoyl]phenyl]phenyl] 3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 68713904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).