N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]-3,4,5-trimethoxybenzamide

C21H24FNO6S — CID 40871148

IUPACN-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)N(Cc2cccc(F)c2)[C@@H]2CCS(=O)(=O)C2)cc(OC)c1OC
InChIInChI=1S/C21H24FNO6S/c1-27-18-10-15(11-19(28-2)20(18)29-3)21(24)23(17-7-8-30(25,26)13-17)12-14-5-4-6-16(22)9-14/h4-6,9-11,17H,7-8,12-13H2,1-3H3/t17-/m1/s1
InChIKeySFEXMFXVTMJKGP-QGZVFWFLSA-N
MW437.49 g/mol
LogP2.68
Rot. Bonds7

About N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]-3,4,5-trimethoxybenzamide

N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]-3,4,5-trimethoxybenzamide (PubChem CID 40871148) has the molecular formula C21H24FNO6S and a molecular weight of 437.49 g/mol. Its IUPAC name is N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]-3,4,5-trimethoxybenzamide
PubChem CID40871148
Molecular FormulaC21H24FNO6S
Molecular Weight437.49 g/mol
Exact Mass437.13
IUPAC NameN-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)N(Cc2cccc(F)c2)[C@@H]2CCS(=O)(=O)C2)cc(OC)c1OC
InChIInChI=1S/C21H24FNO6S/c1-27-18-10-15(11-19(28-2)20(18)29-3)21(24)23(17-7-8-30(25,26)13-17)12-14-5-4-6-16(22)9-14/h4-6,9-11,17H,7-8,12-13H2,1-3H3/t17-/m1/s1
InChIKeySFEXMFXVTMJKGP-QGZVFWFLSA-N
XLogP2.68
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]-3,4,5-trimethoxybenzamide
CID 98146821
N-[(3S)-1,1-dioxothiolan-3-yl]-4-fluoro-N-[(3-fluorophenyl)methyl]benzamide
CID 40643505
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]-3-methylbenzamide
CID 40643489
N-[(3S)-1,1-dioxothiolan-3-yl]-3-methoxy-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide
CID 27315976
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]-4-propoxybenzamide
CID 40643528
3-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]benzamide
CID 40643549
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]-4-propan-2-yloxybenzamide
CID 40643532
N-[(3S)-1,1-dioxothiolan-3-yl]-3,4,5-trimethoxy-N-[(3-methylthiophen-2-yl)methyl]benzamide
CID 27309141
N-[(3S)-1,1-dioxothiolan-3-yl]-4-ethoxy-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide
CID 40965406
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]furan-2-carboxamide
CID 40643700
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]-2-methylbenzamide
CID 40643491
N-[(3R)-1,1-dioxothiolan-3-yl]-3-methoxy-N-[(3-methoxyphenyl)methyl]benzamide
CID 40643442

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]-3,4,5-trimethoxybenzamide (CID 40871148) is N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)N(Cc2cccc(F)c2)[C@@H]2CCS(=O)(=O)C2)cc(OC)c1OC.
What is the InChIKey of N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]-3,4,5-trimethoxybenzamide?
The InChIKey is SFEXMFXVTMJKGP-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H24FNO6S/c1-27-18-10-15(11-19(28-2)20(18)29-3)21(24)23(17-7-8-30(25,26)13-17)12-14-5-4-6-16(22)9-14/h4-6,9-11,17H,7-8,12-13H2,1-3H3/t17-/m1/s1.
What are the key properties of N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]-3,4,5-trimethoxybenzamide?
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]-3,4,5-trimethoxybenzamide has a molecular weight of 437.49 g/mol, XLogP of 2.68, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 40871148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).