phenyl N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-(4-tert-butylphenyl)sulfonylcarbamate

C28H27NO6S — CID 1183879

IUPACphenyl N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-(4-tert-butylphenyl)sulfonylcarbamate
SMILESCC(=O)c1c(C)oc2ccc(N(C(=O)Oc3ccccc3)S(=O)(=O)c3ccc(C(C)(C)C)cc3)cc12
InChIInChI=1S/C28H27NO6S/c1-18(30)26-19(2)34-25-16-13-21(17-24(25)26)29(27(31)35-22-9-7-6-8-10-22)36(32,33)23-14-11-20(12-15-23)28(3,4)5/h6-17H,1-5H3
InChIKeyBTEIILOAMFAYCL-UHFFFAOYSA-N
MW505.59 g/mol
LogP6.64
Rot. Bonds5

About phenyl N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-(4-tert-butylphenyl)sulfonylcarbamate

phenyl N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-(4-tert-butylphenyl)sulfonylcarbamate (PubChem CID 1183879) has the molecular formula C28H27NO6S and a molecular weight of 505.59 g/mol. Its IUPAC name is phenyl N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-(4-tert-butylphenyl)sulfonylcarbamate.

Molecular Properties

Compound Namephenyl N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-(4-tert-butylphenyl)sulfonylcarbamate
PubChem CID1183879
Molecular FormulaC28H27NO6S
Molecular Weight505.59 g/mol
Exact Mass505.16
IUPAC Namephenyl N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-(4-tert-butylphenyl)sulfonylcarbamate
SMILESCC(=O)c1c(C)oc2ccc(N(C(=O)Oc3ccccc3)S(=O)(=O)c3ccc(C(C)(C)C)cc3)cc12
InChIInChI=1S/C28H27NO6S/c1-18(30)26-19(2)34-25-16-13-21(17-24(25)26)29(27(31)35-22-9-7-6-8-10-22)36(32,33)23-14-11-20(12-15-23)28(3,4)5/h6-17H,1-5H3
InChIKeyBTEIILOAMFAYCL-UHFFFAOYSA-N
XLogP6.64
TPSA93.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.59
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of phenyl N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-(4-tert-butylphenyl)sulfonylcarbamate?
The IUPAC name of phenyl N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-(4-tert-butylphenyl)sulfonylcarbamate (CID 1183879) is phenyl N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-(4-tert-butylphenyl)sulfonylcarbamate.
What is the SMILES notation for phenyl N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-(4-tert-butylphenyl)sulfonylcarbamate?
The canonical SMILES for phenyl N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-(4-tert-butylphenyl)sulfonylcarbamate is CC(=O)c1c(C)oc2ccc(N(C(=O)Oc3ccccc3)S(=O)(=O)c3ccc(C(C)(C)C)cc3)cc12.
What is the InChIKey of phenyl N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-(4-tert-butylphenyl)sulfonylcarbamate?
The InChIKey is BTEIILOAMFAYCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO6S/c1-18(30)26-19(2)34-25-16-13-21(17-24(25)26)29(27(31)35-22-9-7-6-8-10-22)36(32,33)23-14-11-20(12-15-23)28(3,4)5/h6-17H,1-5H3.
What are the key properties of phenyl N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-(4-tert-butylphenyl)sulfonylcarbamate?
phenyl N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-(4-tert-butylphenyl)sulfonylcarbamate has a molecular weight of 505.59 g/mol, XLogP of 6.64, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-(4-tert-butylphenyl)sulfonylcarbamate is sourced from PubChem (CID 1183879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).