(E)-3-[4-(methylsulfamoyl)phenyl]-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)prop-2-enamide

C21H26N2O4S — CID 55814660

IUPAC(E)-3-[4-(methylsulfamoyl)phenyl]-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)prop-2-enamide
SMILESCNS(=O)(=O)c1ccc(/C=C/C(=O)NC2CC(C)(C)Cc3oc(C)cc32)cc1
InChIInChI=1S/C21H26N2O4S/c1-14-11-17-18(12-21(2,3)13-19(17)27-14)23-20(24)10-7-15-5-8-16(9-6-15)28(25,26)22-4/h5-11,18,22H,12-13H2,1-4H3,(H,23,24)/b10-7+
InChIKeyASTLXXOYHRBHQQ-JXMROGBWSA-N
MW402.52 g/mol
LogP3.34
Rot. Bonds5

About (E)-3-[4-(methylsulfamoyl)phenyl]-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)prop-2-enamide

(E)-3-[4-(methylsulfamoyl)phenyl]-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)prop-2-enamide (PubChem CID 55814660) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is (E)-3-[4-(methylsulfamoyl)phenyl]-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(methylsulfamoyl)phenyl]-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)prop-2-enamide
PubChem CID55814660
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC Name(E)-3-[4-(methylsulfamoyl)phenyl]-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)prop-2-enamide
SMILESCNS(=O)(=O)c1ccc(/C=C/C(=O)NC2CC(C)(C)Cc3oc(C)cc32)cc1
InChIInChI=1S/C21H26N2O4S/c1-14-11-17-18(12-21(2,3)13-19(17)27-14)23-20(24)10-7-15-5-8-16(9-6-15)28(25,26)22-4/h5-11,18,22H,12-13H2,1-4H3,(H,23,24)/b10-7+
InChIKeyASTLXXOYHRBHQQ-JXMROGBWSA-N
XLogP3.34
TPSA88.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2,2,2-trifluoro-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)acetamide
CID 62491984
3-ethylsulfanyl-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)propanamide
CID 47248732
5-chloro-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)pentanamide
CID 43701687
3-amino-3-methyl-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)butanamide
CID 64683856
5-amino-4-methyl-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)pentanamide
CID 82013757
2-(3,4,5-trimethoxyphenyl)-N-[(4S)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]acetamide
CID 51958779
3-(4-methyl-2-oxo-1,3-thiazol-3-yl)-N-[(4S)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]propanamide
CID 51958801
2-(4-acetylphenoxy)-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)acetamide
CID 55782492
3-methyl-2-(3-methylbutanoylamino)-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)butanamide
CID 55844841
1-(1,3,4-thiadiazol-2-yl)-3-[(4S)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]urea
CID 51952021
(3R)-1-N-[(4S)-2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl]pyrrolidine-1,3-dicarboxamide
CID 94118955
2-methyl-1-methylsulfonyl-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)-2,3-dihydroindole-5-carboxamide
CID 55782810

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(methylsulfamoyl)phenyl]-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)prop-2-enamide?
The IUPAC name of (E)-3-[4-(methylsulfamoyl)phenyl]-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)prop-2-enamide (CID 55814660) is (E)-3-[4-(methylsulfamoyl)phenyl]-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(methylsulfamoyl)phenyl]-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)prop-2-enamide?
The canonical SMILES for (E)-3-[4-(methylsulfamoyl)phenyl]-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)prop-2-enamide is CNS(=O)(=O)c1ccc(/C=C/C(=O)NC2CC(C)(C)Cc3oc(C)cc32)cc1.
What is the InChIKey of (E)-3-[4-(methylsulfamoyl)phenyl]-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)prop-2-enamide?
The InChIKey is ASTLXXOYHRBHQQ-JXMROGBWSA-N. The full InChI is InChI=1S/C21H26N2O4S/c1-14-11-17-18(12-21(2,3)13-19(17)27-14)23-20(24)10-7-15-5-8-16(9-6-15)28(25,26)22-4/h5-11,18,22H,12-13H2,1-4H3,(H,23,24)/b10-7+.
What are the key properties of (E)-3-[4-(methylsulfamoyl)phenyl]-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)prop-2-enamide?
(E)-3-[4-(methylsulfamoyl)phenyl]-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)prop-2-enamide has a molecular weight of 402.52 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(methylsulfamoyl)phenyl]-N-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)prop-2-enamide is sourced from PubChem (CID 55814660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).