N-[(2-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(5-methyl-1-benzofuran-3-yl)acetamide

C22H22ClNO4S — CID 40775812

IUPACN-[(2-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(5-methyl-1-benzofuran-3-yl)acetamide
SMILESCc1ccc2occ(CC(=O)N(Cc3ccccc3Cl)[C@@H]3CCS(=O)(=O)C3)c2c1
InChIInChI=1S/C22H22ClNO4S/c1-15-6-7-21-19(10-15)17(13-28-21)11-22(25)24(18-8-9-29(26,27)14-18)12-16-4-2-3-5-20(16)23/h2-7,10,13,18H,8-9,11-12,14H2,1H3/t18-/m1/s1
InChIKeyPNECTQUOEFGXDY-GOSISDBHSA-N
MW431.94 g/mol
LogP4.15
Rot. Bonds5

About N-[(2-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(5-methyl-1-benzofuran-3-yl)acetamide

N-[(2-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(5-methyl-1-benzofuran-3-yl)acetamide (PubChem CID 40775812) has the molecular formula C22H22ClNO4S and a molecular weight of 431.94 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(5-methyl-1-benzofuran-3-yl)acetamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(5-methyl-1-benzofuran-3-yl)acetamide
PubChem CID40775812
Molecular FormulaC22H22ClNO4S
Molecular Weight431.94 g/mol
Exact Mass431.10
IUPAC NameN-[(2-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(5-methyl-1-benzofuran-3-yl)acetamide
SMILESCc1ccc2occ(CC(=O)N(Cc3ccccc3Cl)[C@@H]3CCS(=O)(=O)C3)c2c1
InChIInChI=1S/C22H22ClNO4S/c1-15-6-7-21-19(10-15)17(13-28-21)11-22(25)24(18-8-9-29(26,27)14-18)12-16-4-2-3-5-20(16)23/h2-7,10,13,18H,8-9,11-12,14H2,1H3/t18-/m1/s1
InChIKeyPNECTQUOEFGXDY-GOSISDBHSA-N
XLogP4.15
TPSA67.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.94
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-[(2-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(5-methyl-1-benzofuran-3-yl)acetamide 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

N-[(4-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(6-methyl-1-benzofuran-3-yl)acetamide
CID 40870830
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(5-ethyl-1-benzofuran-3-yl)-N-[(4-propan-2-ylphenyl)methyl]acetamide
CID 40870827
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(5-ethyl-1-benzofuran-3-yl)-N-[(4-fluorophenyl)methyl]acetamide
CID 40850857
N-[(2-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide
CID 42280199
N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-(5-fluoro-1-benzofuran-3-yl)acetamide
CID 18860692
2-(4,6-dimethyl-1-benzofuran-3-yl)-N-(1,1-dioxothiolan-3-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 18861377
N-[[4-(dimethylamino)phenyl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(5-propan-2-yl-1-benzofuran-3-yl)acetamide
CID 41057617
N-(1,1-dioxothiolan-3-yl)-N-[(4-ethoxyphenyl)methyl]-2-(5-propan-2-yl-1-benzofuran-3-yl)acetamide
CID 18861557
methyl 2-[[2-(2-chlorophenyl)acetyl]-(1,1-dioxothiolan-3-yl)amino]acetate
CID 43839661
N-[(2-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-(4-ethylphenoxy)acetamide
CID 4253001
N-[(2-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-ethoxybenzamide
CID 7741244
(E)-N-[(2-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-(furan-2-yl)prop-2-enamide
CID 6586815

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(5-methyl-1-benzofuran-3-yl)acetamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(5-methyl-1-benzofuran-3-yl)acetamide (CID 40775812) is N-[(2-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(5-methyl-1-benzofuran-3-yl)acetamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(5-methyl-1-benzofuran-3-yl)acetamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(5-methyl-1-benzofuran-3-yl)acetamide is Cc1ccc2occ(CC(=O)N(Cc3ccccc3Cl)[C@@H]3CCS(=O)(=O)C3)c2c1.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(5-methyl-1-benzofuran-3-yl)acetamide?
The InChIKey is PNECTQUOEFGXDY-GOSISDBHSA-N. The full InChI is InChI=1S/C22H22ClNO4S/c1-15-6-7-21-19(10-15)17(13-28-21)11-22(25)24(18-8-9-29(26,27)14-18)12-16-4-2-3-5-20(16)23/h2-7,10,13,18H,8-9,11-12,14H2,1H3/t18-/m1/s1.
What are the key properties of N-[(2-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(5-methyl-1-benzofuran-3-yl)acetamide?
N-[(2-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(5-methyl-1-benzofuran-3-yl)acetamide has a molecular weight of 431.94 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(5-methyl-1-benzofuran-3-yl)acetamide is sourced from PubChem (CID 40775812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).