methyl 5-[(4-tert-butylphenyl)sulfonyl-phenoxycarbonylamino]-2-methyl-1-benzofuran-3-carboxylate

C28H27NO7S — CID 15991051

IUPACmethyl 5-[(4-tert-butylphenyl)sulfonyl-phenoxycarbonylamino]-2-methyl-1-benzofuran-3-carboxylate
SMILESCOC(=O)c1c(C)oc2ccc(N(C(=O)Oc3ccccc3)S(=O)(=O)c3ccc(C(C)(C)C)cc3)cc12
InChIInChI=1S/C28H27NO7S/c1-18-25(26(30)34-5)23-17-20(13-16-24(23)35-18)29(27(31)36-21-9-7-6-8-10-21)37(32,33)22-14-11-19(12-15-22)28(2,3)4/h6-17H,1-5H3
InChIKeyPWGXKGVYHMMDOK-UHFFFAOYSA-N
MW521.59 g/mol
LogP6.22
Rot. Bonds5

About methyl 5-[(4-tert-butylphenyl)sulfonyl-phenoxycarbonylamino]-2-methyl-1-benzofuran-3-carboxylate

methyl 5-[(4-tert-butylphenyl)sulfonyl-phenoxycarbonylamino]-2-methyl-1-benzofuran-3-carboxylate (PubChem CID 15991051) has the molecular formula C28H27NO7S and a molecular weight of 521.59 g/mol. Its IUPAC name is methyl 5-[(4-tert-butylphenyl)sulfonyl-phenoxycarbonylamino]-2-methyl-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(4-tert-butylphenyl)sulfonyl-phenoxycarbonylamino]-2-methyl-1-benzofuran-3-carboxylate
PubChem CID15991051
Molecular FormulaC28H27NO7S
Molecular Weight521.59 g/mol
Exact Mass521.15
IUPAC Namemethyl 5-[(4-tert-butylphenyl)sulfonyl-phenoxycarbonylamino]-2-methyl-1-benzofuran-3-carboxylate
SMILESCOC(=O)c1c(C)oc2ccc(N(C(=O)Oc3ccccc3)S(=O)(=O)c3ccc(C(C)(C)C)cc3)cc12
InChIInChI=1S/C28H27NO7S/c1-18-25(26(30)34-5)23-17-20(13-16-24(23)35-18)29(27(31)36-21-9-7-6-8-10-21)37(32,33)22-14-11-19(12-15-22)28(2,3)4/h6-17H,1-5H3
InChIKeyPWGXKGVYHMMDOK-UHFFFAOYSA-N
XLogP6.22
TPSA103.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.59
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(4-tert-butylphenyl)sulfonyl-phenoxycarbonylamino]-2-methyl-1-benzofuran-3-carboxylate?
The IUPAC name of methyl 5-[(4-tert-butylphenyl)sulfonyl-phenoxycarbonylamino]-2-methyl-1-benzofuran-3-carboxylate (CID 15991051) is methyl 5-[(4-tert-butylphenyl)sulfonyl-phenoxycarbonylamino]-2-methyl-1-benzofuran-3-carboxylate.
What is the SMILES notation for methyl 5-[(4-tert-butylphenyl)sulfonyl-phenoxycarbonylamino]-2-methyl-1-benzofuran-3-carboxylate?
The canonical SMILES for methyl 5-[(4-tert-butylphenyl)sulfonyl-phenoxycarbonylamino]-2-methyl-1-benzofuran-3-carboxylate is COC(=O)c1c(C)oc2ccc(N(C(=O)Oc3ccccc3)S(=O)(=O)c3ccc(C(C)(C)C)cc3)cc12.
What is the InChIKey of methyl 5-[(4-tert-butylphenyl)sulfonyl-phenoxycarbonylamino]-2-methyl-1-benzofuran-3-carboxylate?
The InChIKey is PWGXKGVYHMMDOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO7S/c1-18-25(26(30)34-5)23-17-20(13-16-24(23)35-18)29(27(31)36-21-9-7-6-8-10-21)37(32,33)22-14-11-19(12-15-22)28(2,3)4/h6-17H,1-5H3.
What are the key properties of methyl 5-[(4-tert-butylphenyl)sulfonyl-phenoxycarbonylamino]-2-methyl-1-benzofuran-3-carboxylate?
methyl 5-[(4-tert-butylphenyl)sulfonyl-phenoxycarbonylamino]-2-methyl-1-benzofuran-3-carboxylate has a molecular weight of 521.59 g/mol, XLogP of 6.22, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(4-tert-butylphenyl)sulfonyl-phenoxycarbonylamino]-2-methyl-1-benzofuran-3-carboxylate is sourced from PubChem (CID 15991051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).