N-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]benzamide

C24H22F3NO4S — CID 35043514

IUPACN-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]benzamide
SMILESCc1ccc(C(=O)N(Cc2ccc(-c3cccc(C(F)(F)F)c3)o2)[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C24H22F3NO4S/c1-16-5-7-17(8-6-16)23(29)28(20-11-12-33(30,31)15-20)14-21-9-10-22(32-21)18-3-2-4-19(13-18)24(25,26)27/h2-10,13,20H,11-12,14-15H2,1H3/t20-/m0/s1
InChIKeyZHBMDPSIMBALPO-FQEVSTJZSA-N
MW477.50 g/mol
LogP5.10
Rot. Bonds5

About N-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]benzamide

N-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]benzamide (PubChem CID 35043514) has the molecular formula C24H22F3NO4S and a molecular weight of 477.50 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]benzamide
PubChem CID35043514
Molecular FormulaC24H22F3NO4S
Molecular Weight477.50 g/mol
Exact Mass477.12
IUPAC NameN-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]benzamide
SMILESCc1ccc(C(=O)N(Cc2ccc(-c3cccc(C(F)(F)F)c3)o2)[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C24H22F3NO4S/c1-16-5-7-17(8-6-16)23(29)28(20-11-12-33(30,31)15-20)14-21-9-10-22(32-21)18-3-2-4-19(13-18)24(25,26)27/h2-10,13,20H,11-12,14-15H2,1H3/t20-/m0/s1
InChIKeyZHBMDPSIMBALPO-FQEVSTJZSA-N
XLogP5.10
TPSA67.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.50
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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-[(3S)-1,1-dioxothiolan-3-yl]-3-methoxybenzamide
CID 40944882
4-butoxy-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[[5-(4-fluorophenyl)furan-2-yl]methyl]benzamide
CID 40944705
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]benzamide
CID 7388981
N-(1,1-dioxothiolan-3-yl)-4-methyl-N-[(5-piperidin-1-ylfuran-2-yl)methyl]benzamide
CID 19243871
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate
CID 2663475
N-[[5-(3-chlorophenyl)furan-2-yl]methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-methoxybenzamide
CID 35043561
(3S)-1,1-dioxo-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]thiolan-3-amine
CID 42279062
N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-3-(trifluoromethyl)benzamide
CID 8781843
N-[[5-(3-chlorophenyl)furan-2-yl]methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]furan-2-carboxamide
CID 41057775
N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]-4-methylbenzamide
CID 18817810
N-[(3R)-1,1-dioxothiolan-3-yl]-4-ethoxy-N-[(5-methylfuran-2-yl)methyl]benzamide
CID 40643210

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]benzamide?
The IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]benzamide (CID 35043514) is N-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]benzamide.
What is the SMILES notation for N-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]benzamide?
The canonical SMILES for N-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]benzamide is Cc1ccc(C(=O)N(Cc2ccc(-c3cccc(C(F)(F)F)c3)o2)[C@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of N-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]benzamide?
The InChIKey is ZHBMDPSIMBALPO-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H22F3NO4S/c1-16-5-7-17(8-6-16)23(29)28(20-11-12-33(30,31)15-20)14-21-9-10-22(32-21)18-3-2-4-19(13-18)24(25,26)27/h2-10,13,20H,11-12,14-15H2,1H3/t20-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]benzamide?
N-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]benzamide has a molecular weight of 477.50 g/mol, XLogP of 5.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]benzamide is sourced from PubChem (CID 35043514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).