N-[[5-(3-chlorophenyl)furan-2-yl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-methoxybenzamide

C23H22ClNO5S — CID 40944882

IUPACN-[[5-(3-chlorophenyl)furan-2-yl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)N(Cc2ccc(-c3cccc(Cl)c3)o2)[C@H]2CCS(=O)(=O)C2)c1
InChIInChI=1S/C23H22ClNO5S/c1-29-20-7-3-5-17(13-20)23(26)25(19-10-11-31(27,28)15-19)14-21-8-9-22(30-21)16-4-2-6-18(24)12-16/h2-9,12-13,19H,10-11,14-15H2,1H3/t19-/m0/s1
InChIKeyULUMTIQACWGDOX-IBGZPJMESA-N
MW459.95 g/mol
LogP4.44
Rot. Bonds6

About N-[[5-(3-chlorophenyl)furan-2-yl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-methoxybenzamide

N-[[5-(3-chlorophenyl)furan-2-yl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-methoxybenzamide (PubChem CID 40944882) has the molecular formula C23H22ClNO5S and a molecular weight of 459.95 g/mol. Its IUPAC name is N-[[5-(3-chlorophenyl)furan-2-yl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[[5-(3-chlorophenyl)furan-2-yl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-methoxybenzamide
PubChem CID40944882
Molecular FormulaC23H22ClNO5S
Molecular Weight459.95 g/mol
Exact Mass459.09
IUPAC NameN-[[5-(3-chlorophenyl)furan-2-yl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)N(Cc2ccc(-c3cccc(Cl)c3)o2)[C@H]2CCS(=O)(=O)C2)c1
InChIInChI=1S/C23H22ClNO5S/c1-29-20-7-3-5-17(13-20)23(26)25(19-10-11-31(27,28)15-19)14-21-8-9-22(30-21)16-4-2-6-18(24)12-16/h2-9,12-13,19H,10-11,14-15H2,1H3/t19-/m0/s1
InChIKeyULUMTIQACWGDOX-IBGZPJMESA-N
XLogP4.44
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.95
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[5-(3-chlorophenyl)furan-2-yl]methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-methoxybenzamide
CID 35043561
N-[[5-(3-chlorophenyl)furan-2-yl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylbenzamide
CID 35043516
N-[[5-(3-chlorophenyl)furan-2-yl]methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]furan-2-carboxamide
CID 41057775
N-[(3R)-1,1-dioxothiolan-3-yl]-3-methoxy-N-[(3-methoxyphenyl)methyl]benzamide
CID 40643442
N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-methoxybenzamide
CID 18155646
(E)-N-[[5-(3-chlorophenyl)furan-2-yl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-phenylprop-2-enamide
CID 40944831
N-[(3R)-1,1-dioxothiolan-3-yl]-3-methoxy-N-[(4-propan-2-ylphenyl)methyl]benzamide
CID 7123354
N-[(3-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-4-methoxybenzamide
CID 3834147
3-butoxy-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]benzamide
CID 40643266
N-[(3,4-dimethoxyphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-methoxybenzamide
CID 7123350
N-[(3S)-1,1-dioxothiolan-3-yl]-3-methoxy-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide
CID 27315976
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(2-fluorophenyl)methyl]-3-methoxybenzamide
CID 40643575

Frequently Asked Questions

What is the IUPAC name of N-[[5-(3-chlorophenyl)furan-2-yl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-methoxybenzamide?
The IUPAC name of N-[[5-(3-chlorophenyl)furan-2-yl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-methoxybenzamide (CID 40944882) is N-[[5-(3-chlorophenyl)furan-2-yl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-methoxybenzamide.
What is the SMILES notation for N-[[5-(3-chlorophenyl)furan-2-yl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-methoxybenzamide?
The canonical SMILES for N-[[5-(3-chlorophenyl)furan-2-yl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-methoxybenzamide is COc1cccc(C(=O)N(Cc2ccc(-c3cccc(Cl)c3)o2)[C@H]2CCS(=O)(=O)C2)c1.
What is the InChIKey of N-[[5-(3-chlorophenyl)furan-2-yl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-methoxybenzamide?
The InChIKey is ULUMTIQACWGDOX-IBGZPJMESA-N. The full InChI is InChI=1S/C23H22ClNO5S/c1-29-20-7-3-5-17(13-20)23(26)25(19-10-11-31(27,28)15-19)14-21-8-9-22(30-21)16-4-2-6-18(24)12-16/h2-9,12-13,19H,10-11,14-15H2,1H3/t19-/m0/s1.
What are the key properties of N-[[5-(3-chlorophenyl)furan-2-yl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-methoxybenzamide?
N-[[5-(3-chlorophenyl)furan-2-yl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-methoxybenzamide has a molecular weight of 459.95 g/mol, XLogP of 4.44, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3-chlorophenyl)furan-2-yl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-methoxybenzamide is sourced from PubChem (CID 40944882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).