N-(1,1-dioxothiolan-3-yl)-5-fluoro-N-[(4-methoxyphenyl)methyl]-3-methyl-1-benzofuran-2-carboxamide

C22H22FNO5S — CID 2964640

IUPACN-(1,1-dioxothiolan-3-yl)-5-fluoro-N-[(4-methoxyphenyl)methyl]-3-methyl-1-benzofuran-2-carboxamide
SMILESCOc1ccc(CN(C(=O)c2oc3ccc(F)cc3c2C)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C22H22FNO5S/c1-14-19-11-16(23)5-8-20(19)29-21(14)22(25)24(17-9-10-30(26,27)13-17)12-15-3-6-18(28-2)7-4-15/h3-8,11,17H,9-10,12-13H2,1-2H3
InChIKeyVPZSSDCJGRKYCQ-UHFFFAOYSA-N
MW431.49 g/mol
LogP3.72
Rot. Bonds5

About N-(1,1-dioxothiolan-3-yl)-5-fluoro-N-[(4-methoxyphenyl)methyl]-3-methyl-1-benzofuran-2-carboxamide

N-(1,1-dioxothiolan-3-yl)-5-fluoro-N-[(4-methoxyphenyl)methyl]-3-methyl-1-benzofuran-2-carboxamide (PubChem CID 2964640) has the molecular formula C22H22FNO5S and a molecular weight of 431.49 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-5-fluoro-N-[(4-methoxyphenyl)methyl]-3-methyl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-5-fluoro-N-[(4-methoxyphenyl)methyl]-3-methyl-1-benzofuran-2-carboxamide
PubChem CID2964640
Molecular FormulaC22H22FNO5S
Molecular Weight431.49 g/mol
Exact Mass431.12
IUPAC NameN-(1,1-dioxothiolan-3-yl)-5-fluoro-N-[(4-methoxyphenyl)methyl]-3-methyl-1-benzofuran-2-carboxamide
SMILESCOc1ccc(CN(C(=O)c2oc3ccc(F)cc3c2C)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C22H22FNO5S/c1-14-19-11-16(23)5-8-20(19)29-21(14)22(25)24(17-9-10-30(26,27)13-17)12-15-3-6-18(28-2)7-4-15/h3-8,11,17H,9-10,12-13H2,1-2H3
InChIKeyVPZSSDCJGRKYCQ-UHFFFAOYSA-N
XLogP3.72
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[4-(diethylamino)phenyl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-5-fluoro-3-methyl-1-benzofuran-2-carboxamide
CID 35525317
N-[(3-bromophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-5-fluoro-3-methyl-1-benzofuran-2-carboxamide
CID 41027812
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-methoxyphenyl)methyl]-3,5-dimethyl-1-benzofuran-2-carboxamide
CID 27316511
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]-5-methoxy-3-methyl-N-(2-methylpropyl)-1-benzofuran-2-carboxamide
CID 30826414
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-methoxyphenyl)methyl]-3-methyl-1-benzofuran-2-carboxamide
CID 40643480
N-[(3R)-1,1-dioxothiolan-3-yl]-5-methoxy-N,3-dimethyl-1-benzofuran-2-carboxamide
CID 9344385
N-(1,1-dioxothiolan-3-yl)-N-[(4-ethoxyphenyl)methyl]-3-methyl-1-benzofuran-2-carboxamide
CID 3351955
5-bromo-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-3-methyl-1-benzofuran-2-carboxamide
CID 18288696
N-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethyl-N-[(5-methylfuran-2-yl)methyl]-1-benzofuran-2-carboxamide
CID 40643298
N-(1,1-dioxothiolan-3-yl)-5-methoxy-N',N',3-trimethyl-1-benzofuran-2-carbohydrazide
CID 55394465

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-5-fluoro-N-[(4-methoxyphenyl)methyl]-3-methyl-1-benzofuran-2-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-5-fluoro-N-[(4-methoxyphenyl)methyl]-3-methyl-1-benzofuran-2-carboxamide (CID 2964640) is N-(1,1-dioxothiolan-3-yl)-5-fluoro-N-[(4-methoxyphenyl)methyl]-3-methyl-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-5-fluoro-N-[(4-methoxyphenyl)methyl]-3-methyl-1-benzofuran-2-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-5-fluoro-N-[(4-methoxyphenyl)methyl]-3-methyl-1-benzofuran-2-carboxamide is COc1ccc(CN(C(=O)c2oc3ccc(F)cc3c2C)C2CCS(=O)(=O)C2)cc1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-5-fluoro-N-[(4-methoxyphenyl)methyl]-3-methyl-1-benzofuran-2-carboxamide?
The InChIKey is VPZSSDCJGRKYCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FNO5S/c1-14-19-11-16(23)5-8-20(19)29-21(14)22(25)24(17-9-10-30(26,27)13-17)12-15-3-6-18(28-2)7-4-15/h3-8,11,17H,9-10,12-13H2,1-2H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-5-fluoro-N-[(4-methoxyphenyl)methyl]-3-methyl-1-benzofuran-2-carboxamide?
N-(1,1-dioxothiolan-3-yl)-5-fluoro-N-[(4-methoxyphenyl)methyl]-3-methyl-1-benzofuran-2-carboxamide has a molecular weight of 431.49 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-5-fluoro-N-[(4-methoxyphenyl)methyl]-3-methyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 2964640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).