N-[(4-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(6-methyl-1-benzofuran-3-yl)acetamide

C22H22ClNO4S — CID 40870830

IUPACN-[(4-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(6-methyl-1-benzofuran-3-yl)acetamide
SMILESCc1ccc2c(CC(=O)N(Cc3ccc(Cl)cc3)[C@H]3CCS(=O)(=O)C3)coc2c1
InChIInChI=1S/C22H22ClNO4S/c1-15-2-7-20-17(13-28-21(20)10-15)11-22(25)24(19-8-9-29(26,27)14-19)12-16-3-5-18(23)6-4-16/h2-7,10,13,19H,8-9,11-12,14H2,1H3/t19-/m0/s1
InChIKeyIEPWWLHUBLPREP-IBGZPJMESA-N
MW431.94 g/mol
LogP4.15
Rot. Bonds5

About N-[(4-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(6-methyl-1-benzofuran-3-yl)acetamide

N-[(4-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(6-methyl-1-benzofuran-3-yl)acetamide (PubChem CID 40870830) has the molecular formula C22H22ClNO4S and a molecular weight of 431.94 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(6-methyl-1-benzofuran-3-yl)acetamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(6-methyl-1-benzofuran-3-yl)acetamide
PubChem CID40870830
Molecular FormulaC22H22ClNO4S
Molecular Weight431.94 g/mol
Exact Mass431.10
IUPAC NameN-[(4-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(6-methyl-1-benzofuran-3-yl)acetamide
SMILESCc1ccc2c(CC(=O)N(Cc3ccc(Cl)cc3)[C@H]3CCS(=O)(=O)C3)coc2c1
InChIInChI=1S/C22H22ClNO4S/c1-15-2-7-20-17(13-28-21(20)10-15)11-22(25)24(19-8-9-29(26,27)14-19)12-16-3-5-18(23)6-4-16/h2-7,10,13,19H,8-9,11-12,14H2,1H3/t19-/m0/s1
InChIKeyIEPWWLHUBLPREP-IBGZPJMESA-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

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Related Compounds

2-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 19114652
2-(4,6-dimethyl-1-benzofuran-3-yl)-N-(1,1-dioxothiolan-3-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 18861377
N-[(2-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(5-methyl-1-benzofuran-3-yl)acetamide
CID 40775812
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-[(4-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethyl-1-benzofuran-2-carboxamide
CID 9498817
N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-(5-fluoro-1-benzofuran-3-yl)acetamide
CID 18860692
[2-[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 8525237
[2-[butyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 8525241
N-[[4-(dimethylamino)phenyl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(5-propan-2-yl-1-benzofuran-3-yl)acetamide
CID 41057617
[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 7715297
N-(1,1-dioxothiolan-3-yl)-N-[(4-ethoxyphenyl)methyl]-2-(5-propan-2-yl-1-benzofuran-3-yl)acetamide
CID 18861557

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(6-methyl-1-benzofuran-3-yl)acetamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(6-methyl-1-benzofuran-3-yl)acetamide (CID 40870830) is N-[(4-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(6-methyl-1-benzofuran-3-yl)acetamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(6-methyl-1-benzofuran-3-yl)acetamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(6-methyl-1-benzofuran-3-yl)acetamide is Cc1ccc2c(CC(=O)N(Cc3ccc(Cl)cc3)[C@H]3CCS(=O)(=O)C3)coc2c1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(6-methyl-1-benzofuran-3-yl)acetamide?
The InChIKey is IEPWWLHUBLPREP-IBGZPJMESA-N. The full InChI is InChI=1S/C22H22ClNO4S/c1-15-2-7-20-17(13-28-21(20)10-15)11-22(25)24(19-8-9-29(26,27)14-19)12-16-3-5-18(23)6-4-16/h2-7,10,13,19H,8-9,11-12,14H2,1H3/t19-/m0/s1.
What are the key properties of N-[(4-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(6-methyl-1-benzofuran-3-yl)acetamide?
N-[(4-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(6-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-[(4-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(6-methyl-1-benzofuran-3-yl)acetamide is sourced from PubChem (CID 40870830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).