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

C23H22ClNO4S — CID 35043516

IUPACN-[[5-(3-chlorophenyl)furan-2-yl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)N(Cc1ccc(-c2cccc(Cl)c2)o1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C23H22ClNO4S/c1-16-5-2-3-8-21(16)23(26)25(19-11-12-30(27,28)15-19)14-20-9-10-22(29-20)17-6-4-7-18(24)13-17/h2-10,13,19H,11-12,14-15H2,1H3/t19-/m0/s1
InChIKeyMONZWAYMSBHZEG-IBGZPJMESA-N
MW443.95 g/mol
LogP4.74
Rot. Bonds5

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

N-[[5-(3-chlorophenyl)furan-2-yl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylbenzamide (PubChem CID 35043516) has the molecular formula C23H22ClNO4S and a molecular weight of 443.95 g/mol. Its IUPAC name is N-[[5-(3-chlorophenyl)furan-2-yl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[[5-(3-chlorophenyl)furan-2-yl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylbenzamide
PubChem CID35043516
Molecular FormulaC23H22ClNO4S
Molecular Weight443.95 g/mol
Exact Mass443.10
IUPAC NameN-[[5-(3-chlorophenyl)furan-2-yl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)N(Cc1ccc(-c2cccc(Cl)c2)o1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C23H22ClNO4S/c1-16-5-2-3-8-21(16)23(26)25(19-11-12-30(27,28)15-19)14-20-9-10-22(29-20)17-6-4-7-18(24)13-17/h2-10,13,19H,11-12,14-15H2,1H3/t19-/m0/s1
InChIKeyMONZWAYMSBHZEG-IBGZPJMESA-N
XLogP4.74
TPSA67.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.95
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-[[5-(3-chlorophenyl)furan-2-yl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylbenzamide with MolForge

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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-[(3R)-1,1-dioxothiolan-3-yl]furan-2-carboxamide
CID 41057775
N-[[5-(3-chlorophenyl)furan-2-yl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-methoxybenzamide
CID 40944882
(E)-N-[[5-(3-chlorophenyl)furan-2-yl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-phenylprop-2-enamide
CID 40944831
N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylbenzamide
CID 40561453
N-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]benzamide
CID 35043514
N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-methylbenzamide
CID 3824294
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]-2-methylbenzamide
CID 40643491
N-[(4-tert-butylphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylbenzamide
CID 35042984
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[[5-(4-fluorophenyl)furan-2-yl]methyl]-2-(2-methylphenoxy)acetamide
CID 41057886
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]benzamide
CID 7388981
N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-phenoxyacetamide
CID 42278569

Frequently Asked Questions

What is the IUPAC name of N-[[5-(3-chlorophenyl)furan-2-yl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylbenzamide?
The IUPAC name of N-[[5-(3-chlorophenyl)furan-2-yl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylbenzamide (CID 35043516) is N-[[5-(3-chlorophenyl)furan-2-yl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylbenzamide.
What is the SMILES notation for N-[[5-(3-chlorophenyl)furan-2-yl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylbenzamide?
The canonical SMILES for N-[[5-(3-chlorophenyl)furan-2-yl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylbenzamide is Cc1ccccc1C(=O)N(Cc1ccc(-c2cccc(Cl)c2)o1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-[[5-(3-chlorophenyl)furan-2-yl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylbenzamide?
The InChIKey is MONZWAYMSBHZEG-IBGZPJMESA-N. The full InChI is InChI=1S/C23H22ClNO4S/c1-16-5-2-3-8-21(16)23(26)25(19-11-12-30(27,28)15-19)14-20-9-10-22(29-20)17-6-4-7-18(24)13-17/h2-10,13,19H,11-12,14-15H2,1H3/t19-/m0/s1.
What are the key properties of N-[[5-(3-chlorophenyl)furan-2-yl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylbenzamide?
N-[[5-(3-chlorophenyl)furan-2-yl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylbenzamide has a molecular weight of 443.95 g/mol, XLogP of 4.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 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]-2-methylbenzamide is sourced from PubChem (CID 35043516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).