N-[(2,4-dichlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-methyl-1-benzofuran-2-carboxamide

C21H19Cl2NO4S — CID 18879923

IUPACN-[(2,4-dichlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-methyl-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)N(Cc2ccc(Cl)cc2Cl)C2CCS(=O)(=O)C2)oc2ccccc12
InChIInChI=1S/C21H19Cl2NO4S/c1-13-17-4-2-3-5-19(17)28-20(13)21(25)24(16-8-9-29(26,27)12-16)11-14-6-7-15(22)10-18(14)23/h2-7,10,16H,8-9,11-12H2,1H3
InChIKeyFGWWTUFHRQEMNG-UHFFFAOYSA-N
MW452.36 g/mol
LogP4.88
Rot. Bonds4

About N-[(2,4-dichlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-methyl-1-benzofuran-2-carboxamide

N-[(2,4-dichlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-methyl-1-benzofuran-2-carboxamide (PubChem CID 18879923) has the molecular formula C21H19Cl2NO4S and a molecular weight of 452.36 g/mol. Its IUPAC name is N-[(2,4-dichlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-methyl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(2,4-dichlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-methyl-1-benzofuran-2-carboxamide
PubChem CID18879923
Molecular FormulaC21H19Cl2NO4S
Molecular Weight452.36 g/mol
Exact Mass451.04
IUPAC NameN-[(2,4-dichlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-methyl-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)N(Cc2ccc(Cl)cc2Cl)C2CCS(=O)(=O)C2)oc2ccccc12
InChIInChI=1S/C21H19Cl2NO4S/c1-13-17-4-2-3-5-19(17)28-20(13)21(25)24(16-8-9-29(26,27)12-16)11-14-6-7-15(22)10-18(14)23/h2-7,10,16H,8-9,11-12H2,1H3
InChIKeyFGWWTUFHRQEMNG-UHFFFAOYSA-N
XLogP4.88
TPSA67.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.36
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3S)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)-3-methyl-1-benzofuran-2-carboxamide
CID 7390201
N-[(2,4-dichlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)naphthalene-1-carboxamide
CID 17014011
N-[(3-bromophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-1-benzofuran-2-carboxamide
CID 40850732
N-[(4-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethyl-1-benzofuran-2-carboxamide
CID 9498817
N-[(3-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethyl-1-benzofuran-2-carboxamide
CID 9498821
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-methoxyphenyl)methyl]-3-methyl-1-benzofuran-2-carboxamide
CID 40643480
3-chloro-N-[(2,4-dichlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 35125691
N-(1,1-dioxothiolan-3-yl)-N-[(4-ethoxyphenyl)methyl]-3-methyl-1-benzofuran-2-carboxamide
CID 3351955
N-benzyl-N-(1,1-dioxothiolan-3-yl)-3,5-dimethyl-1-benzofuran-2-carboxamide
CID 4502955
N-[(2-chloro-6-fluorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3,5,6-trimethyl-1-benzofuran-2-carboxamide
CID 35526649
5-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3,6-dimethyl-1-benzofuran-2-carboxamide
CID 35343291
4-tert-butyl-N-[(2,4-dichlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 35128857

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dichlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-methyl-1-benzofuran-2-carboxamide?
The IUPAC name of N-[(2,4-dichlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-methyl-1-benzofuran-2-carboxamide (CID 18879923) is N-[(2,4-dichlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-methyl-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[(2,4-dichlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-methyl-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[(2,4-dichlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-methyl-1-benzofuran-2-carboxamide is Cc1c(C(=O)N(Cc2ccc(Cl)cc2Cl)C2CCS(=O)(=O)C2)oc2ccccc12.
What is the InChIKey of N-[(2,4-dichlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-methyl-1-benzofuran-2-carboxamide?
The InChIKey is FGWWTUFHRQEMNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2NO4S/c1-13-17-4-2-3-5-19(17)28-20(13)21(25)24(16-8-9-29(26,27)12-16)11-14-6-7-15(22)10-18(14)23/h2-7,10,16H,8-9,11-12H2,1H3.
What are the key properties of N-[(2,4-dichlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-methyl-1-benzofuran-2-carboxamide?
N-[(2,4-dichlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-methyl-1-benzofuran-2-carboxamide has a molecular weight of 452.36 g/mol, XLogP of 4.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dichlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-methyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 18879923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).