1-[(3R)-3-ethoxy-2,2,4-trimethyl-3H-1-benzofuran-7-yl]-3-(4-methylphenyl)sulfonylurea

C21H26N2O5S — CID 7100289

IUPAC1-[(3R)-3-ethoxy-2,2,4-trimethyl-3H-1-benzofuran-7-yl]-3-(4-methylphenyl)sulfonylurea
SMILESCCO[C@@H]1c2c(C)ccc(NC(=O)NS(=O)(=O)c3ccc(C)cc3)c2OC1(C)C
InChIInChI=1S/C21H26N2O5S/c1-6-27-19-17-14(3)9-12-16(18(17)28-21(19,4)5)22-20(24)23-29(25,26)15-10-7-13(2)8-11-15/h7-12,19H,6H2,1-5H3,(H2,22,23,24)/t19-/m1/s1
InChIKeyNCOGQYBXXBZAQK-LJQANCHMSA-N
MW418.52 g/mol
LogP4.06
Rot. Bonds5

About 1-[(3R)-3-ethoxy-2,2,4-trimethyl-3H-1-benzofuran-7-yl]-3-(4-methylphenyl)sulfonylurea

1-[(3R)-3-ethoxy-2,2,4-trimethyl-3H-1-benzofuran-7-yl]-3-(4-methylphenyl)sulfonylurea (PubChem CID 7100289) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is 1-[(3R)-3-ethoxy-2,2,4-trimethyl-3H-1-benzofuran-7-yl]-3-(4-methylphenyl)sulfonylurea.

Molecular Properties

Compound Name1-[(3R)-3-ethoxy-2,2,4-trimethyl-3H-1-benzofuran-7-yl]-3-(4-methylphenyl)sulfonylurea
PubChem CID7100289
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC Name1-[(3R)-3-ethoxy-2,2,4-trimethyl-3H-1-benzofuran-7-yl]-3-(4-methylphenyl)sulfonylurea
SMILESCCO[C@@H]1c2c(C)ccc(NC(=O)NS(=O)(=O)c3ccc(C)cc3)c2OC1(C)C
InChIInChI=1S/C21H26N2O5S/c1-6-27-19-17-14(3)9-12-16(18(17)28-21(19,4)5)22-20(24)23-29(25,26)15-10-7-13(2)8-11-15/h7-12,19H,6H2,1-5H3,(H2,22,23,24)/t19-/m1/s1
InChIKeyNCOGQYBXXBZAQK-LJQANCHMSA-N
XLogP4.06
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(3R)-3-ethoxy-2,2,4-trimethyl-3H-1-benzofuran-7-yl]-3-(4-methylphenyl)sulfonylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-methyl-4-[3-methyl-4-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]phenyl]-3-(4-methylphenyl)sulfonylurea
CID 4151875
1-[2-methoxy-4-[3-methoxy-4-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]phenyl]-3-(4-methylphenyl)sulfonylurea
CID 19966637
1-(2-methyl-4-nitrophenyl)-3-(4-methylphenyl)sulfonylurea
CID 4630166
1-[2-(1,3-dioxolan-2-yl)ethyl]-3-(4-methylphenyl)sulfonylurea
CID 110369965
1-(4-methylphenyl)sulfonyl-3-[[5-[[(4-methylphenyl)sulfonylcarbamoylamino]methyl]furan-2-yl]methyl]urea
CID 19387723
ethyl 3,3,3-trifluoro-2-hydroxy-2-[3-methyl-4-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]propanoate
CID 3824276
1-[2-(diethoxyphosphorylcarbamothioylamino)phenyl]-3-(4-methylphenyl)sulfonylurea
CID 3033943
ethyl 2-[(4-methylphenyl)sulfonylcarbamoylamino]acetate
CID 95561819
ethyl 4-[[2-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]sulfonylamino]benzoate
CID 138617468
1-(4-methylphenyl)sulfonyl-3-[4-[4-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]sulfonylphenyl]urea
CID 19387730
zinc 1-butyl-3-(4-methylphenyl)sulfonylurea
CID 54606239
butyl 2-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate
CID 22564926

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-ethoxy-2,2,4-trimethyl-3H-1-benzofuran-7-yl]-3-(4-methylphenyl)sulfonylurea?
The IUPAC name of 1-[(3R)-3-ethoxy-2,2,4-trimethyl-3H-1-benzofuran-7-yl]-3-(4-methylphenyl)sulfonylurea (CID 7100289) is 1-[(3R)-3-ethoxy-2,2,4-trimethyl-3H-1-benzofuran-7-yl]-3-(4-methylphenyl)sulfonylurea.
What is the SMILES notation for 1-[(3R)-3-ethoxy-2,2,4-trimethyl-3H-1-benzofuran-7-yl]-3-(4-methylphenyl)sulfonylurea?
The canonical SMILES for 1-[(3R)-3-ethoxy-2,2,4-trimethyl-3H-1-benzofuran-7-yl]-3-(4-methylphenyl)sulfonylurea is CCO[C@@H]1c2c(C)ccc(NC(=O)NS(=O)(=O)c3ccc(C)cc3)c2OC1(C)C.
What is the InChIKey of 1-[(3R)-3-ethoxy-2,2,4-trimethyl-3H-1-benzofuran-7-yl]-3-(4-methylphenyl)sulfonylurea?
The InChIKey is NCOGQYBXXBZAQK-LJQANCHMSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-6-27-19-17-14(3)9-12-16(18(17)28-21(19,4)5)22-20(24)23-29(25,26)15-10-7-13(2)8-11-15/h7-12,19H,6H2,1-5H3,(H2,22,23,24)/t19-/m1/s1.
What are the key properties of 1-[(3R)-3-ethoxy-2,2,4-trimethyl-3H-1-benzofuran-7-yl]-3-(4-methylphenyl)sulfonylurea?
1-[(3R)-3-ethoxy-2,2,4-trimethyl-3H-1-benzofuran-7-yl]-3-(4-methylphenyl)sulfonylurea has a molecular weight of 418.52 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-ethoxy-2,2,4-trimethyl-3H-1-benzofuran-7-yl]-3-(4-methylphenyl)sulfonylurea is sourced from PubChem (CID 7100289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).