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

C22H22ClNO4S — CID 9498821

IUPACN-[(3-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethyl-1-benzofuran-2-carboxamide
SMILESCc1ccc2oc(C(=O)N(Cc3cccc(Cl)c3)[C@@H]3CCS(=O)(=O)C3)c(C)c2c1
InChIInChI=1S/C22H22ClNO4S/c1-14-6-7-20-19(10-14)15(2)21(28-20)22(25)24(18-8-9-29(26,27)13-18)12-16-4-3-5-17(23)11-16/h3-7,10-11,18H,8-9,12-13H2,1-2H3/t18-/m1/s1
InChIKeyIKFCCMDHLJSRIP-GOSISDBHSA-N
MW431.94 g/mol
LogP4.53
Rot. Bonds4

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

N-[(3-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethyl-1-benzofuran-2-carboxamide (PubChem CID 9498821) has the molecular formula C22H22ClNO4S and a molecular weight of 431.94 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethyl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethyl-1-benzofuran-2-carboxamide
PubChem CID9498821
Molecular FormulaC22H22ClNO4S
Molecular Weight431.94 g/mol
Exact Mass431.10
IUPAC NameN-[(3-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethyl-1-benzofuran-2-carboxamide
SMILESCc1ccc2oc(C(=O)N(Cc3cccc(Cl)c3)[C@@H]3CCS(=O)(=O)C3)c(C)c2c1
InChIInChI=1S/C22H22ClNO4S/c1-14-6-7-20-19(10-14)15(2)21(28-20)22(25)24(18-8-9-29(26,27)13-18)12-16-4-3-5-17(23)11-16/h3-7,10-11,18H,8-9,12-13H2,1-2H3/t18-/m1/s1
InChIKeyIKFCCMDHLJSRIP-GOSISDBHSA-N
XLogP4.53
TPSA67.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.94
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethyl-1-benzofuran-2-carboxamide
CID 9498817
N-benzyl-N-(1,1-dioxothiolan-3-yl)-3,5-dimethyl-1-benzofuran-2-carboxamide
CID 4502955
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-methoxyphenyl)methyl]-3,5-dimethyl-1-benzofuran-2-carboxamide
CID 27316511
N-[(3-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-6-methyl-4-oxochromene-2-carboxamide
CID 26818842
N-[(3-bromophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-5-fluoro-3-methyl-1-benzofuran-2-carboxamide
CID 41027812
N-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethyl-N-[(5-methylfuran-2-yl)methyl]-1-benzofuran-2-carboxamide
CID 40643298
N-[(3-bromophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-1-benzofuran-2-carboxamide
CID 40850732
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-methoxyphenyl)methyl]-3-methyl-1-benzofuran-2-carboxamide
CID 40643480
N-[(2,4-dichlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-methyl-1-benzofuran-2-carboxamide
CID 18879923
N-[(3-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-5,7-dimethyl-4-oxochromene-2-carboxamide
CID 23605578
N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-6-methyl-4-oxochromene-2-carboxamide
CID 26818832
6-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-methylphenyl)methyl]-4-oxochromene-2-carboxamide
CID 40871452

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethyl-1-benzofuran-2-carboxamide?
The IUPAC name of N-[(3-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethyl-1-benzofuran-2-carboxamide (CID 9498821) is N-[(3-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethyl-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethyl-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethyl-1-benzofuran-2-carboxamide is Cc1ccc2oc(C(=O)N(Cc3cccc(Cl)c3)[C@@H]3CCS(=O)(=O)C3)c(C)c2c1.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethyl-1-benzofuran-2-carboxamide?
The InChIKey is IKFCCMDHLJSRIP-GOSISDBHSA-N. The full InChI is InChI=1S/C22H22ClNO4S/c1-14-6-7-20-19(10-14)15(2)21(28-20)22(25)24(18-8-9-29(26,27)13-18)12-16-4-3-5-17(23)11-16/h3-7,10-11,18H,8-9,12-13H2,1-2H3/t18-/m1/s1.
What are the key properties of N-[(3-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethyl-1-benzofuran-2-carboxamide?
N-[(3-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethyl-1-benzofuran-2-carboxamide has a molecular weight of 431.94 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 9498821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).