N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]-4-propan-2-yloxybenzamide

C21H24FNO4S — CID 40643532

IUPACN-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]-4-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(C(=O)N(Cc2cccc(F)c2)[C@@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C21H24FNO4S/c1-15(2)27-20-8-6-17(7-9-20)21(24)23(19-10-11-28(25,26)14-19)13-16-4-3-5-18(22)12-16/h3-9,12,15,19H,10-11,13-14H2,1-2H3/t19-/m1/s1
InChIKeySDDOKFMWFSSVDX-LJQANCHMSA-N
MW405.49 g/mol
LogP3.44
Rot. Bonds6

About N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]-4-propan-2-yloxybenzamide

N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]-4-propan-2-yloxybenzamide (PubChem CID 40643532) has the molecular formula C21H24FNO4S and a molecular weight of 405.49 g/mol. Its IUPAC name is N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]-4-propan-2-yloxybenzamide.

Molecular Properties

Compound NameN-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]-4-propan-2-yloxybenzamide
PubChem CID40643532
Molecular FormulaC21H24FNO4S
Molecular Weight405.49 g/mol
Exact Mass405.14
IUPAC NameN-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]-4-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(C(=O)N(Cc2cccc(F)c2)[C@@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C21H24FNO4S/c1-15(2)27-20-8-6-17(7-9-20)21(24)23(19-10-11-28(25,26)14-19)13-16-4-3-5-18(22)12-16/h3-9,12,15,19H,10-11,13-14H2,1-2H3/t19-/m1/s1
InChIKeySDDOKFMWFSSVDX-LJQANCHMSA-N
XLogP3.44
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3S)-1,1-dioxothiolan-3-yl]-4-fluoro-N-[(3-fluorophenyl)methyl]benzamide
CID 40643505
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]-4-propoxybenzamide
CID 40643528
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]-3-methylbenzamide
CID 40643489
N-(1,1-dioxothiolan-3-yl)-4-propan-2-yloxy-N-(thiophen-2-ylmethyl)benzamide
CID 3830726
N-[(3S)-1,1-dioxothiolan-3-yl]-4-methoxy-N-[(3-methoxyphenyl)methyl]benzamide
CID 40643441
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]-3,4,5-trimethoxybenzamide
CID 40871148
3-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]benzamide
CID 40643549
N-[(3-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-4-methoxybenzamide
CID 3834147
N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-4-methoxybenzamide
CID 3518167
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]-2-methylbenzamide
CID 40643491
N-benzyl-N-(1,1-dioxothiolan-3-yl)-4-fluorobenzamide
CID 665750
N-butyl-N-(1,1-dioxothiolan-3-yl)-4-propan-2-yloxybenzamide
CID 18573555

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]-4-propan-2-yloxybenzamide?
The IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]-4-propan-2-yloxybenzamide (CID 40643532) is N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]-4-propan-2-yloxybenzamide.
What is the SMILES notation for N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]-4-propan-2-yloxybenzamide?
The canonical SMILES for N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]-4-propan-2-yloxybenzamide is CC(C)Oc1ccc(C(=O)N(Cc2cccc(F)c2)[C@@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]-4-propan-2-yloxybenzamide?
The InChIKey is SDDOKFMWFSSVDX-LJQANCHMSA-N. The full InChI is InChI=1S/C21H24FNO4S/c1-15(2)27-20-8-6-17(7-9-20)21(24)23(19-10-11-28(25,26)14-19)13-16-4-3-5-18(22)12-16/h3-9,12,15,19H,10-11,13-14H2,1-2H3/t19-/m1/s1.
What are the key properties of N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]-4-propan-2-yloxybenzamide?
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]-4-propan-2-yloxybenzamide has a molecular weight of 405.49 g/mol, XLogP of 3.44, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]-4-propan-2-yloxybenzamide is sourced from PubChem (CID 40643532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).