N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-(4-fluorophenoxy)acetamide

C19H19BrFNO4S — CID 4585479

IUPACN-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-(4-fluorophenoxy)acetamide
SMILESO=C(COc1ccc(F)cc1)N(Cc1cccc(Br)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H19BrFNO4S/c20-15-3-1-2-14(10-15)11-22(17-8-9-27(24,25)13-17)19(23)12-26-18-6-4-16(21)5-7-18/h1-7,10,17H,8-9,11-13H2
InChIKeyPKYSYFWHEFWBSZ-UHFFFAOYSA-N
MW456.33 g/mol
LogP3.18
Rot. Bonds6

About N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-(4-fluorophenoxy)acetamide

N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-(4-fluorophenoxy)acetamide (PubChem CID 4585479) has the molecular formula C19H19BrFNO4S and a molecular weight of 456.33 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-(4-fluorophenoxy)acetamide.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-(4-fluorophenoxy)acetamide
PubChem CID4585479
Molecular FormulaC19H19BrFNO4S
Molecular Weight456.33 g/mol
Exact Mass455.02
IUPAC NameN-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-(4-fluorophenoxy)acetamide
SMILESO=C(COc1ccc(F)cc1)N(Cc1cccc(Br)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H19BrFNO4S/c20-15-3-1-2-14(10-15)11-22(17-8-9-27(24,25)13-17)19(23)12-26-18-6-4-16(21)5-7-18/h1-7,10,17H,8-9,11-13H2
InChIKeyPKYSYFWHEFWBSZ-UHFFFAOYSA-N
XLogP3.18
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.33
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-bromophenoxy)-N-[4-(dimethylamino)benzyl]-N-(1,1-dioxidotetrahydrothiophen-3-yl)acetamide
CID 662738
N-(1,1-dioxidotetrahydrothiophen-3-yl)-2-(4-ethylphenoxy)-N-[4-(propan-2-yl)benzyl]acetamide
CID 4370898
N-benzyl-N-(1,1-dioxidotetrahydrothiophen-3-yl)-2-(4-ethylphenoxy)acetamide
CID 4551957
N-benzyl-N-(1,1-dioxidotetrahydrothiophen-3-yl)-2-(4-ethylphenoxy)propanamide
CID 3789363
2-(4-bromophenoxy)-N-(1,1-dioxidotetrahydrothiophen-3-yl)-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 16012990
N-(1,1-dioxidotetrahydrothiophen-3-yl)-N-(3-fluorobenzyl)-2-(2-methylphenoxy)acetamide
CID 16438281
N-(1,1-dioxidotetrahydrothiophen-3-yl)-2-(2-methylphenoxy)-N-[4-(propan-2-yl)benzyl]acetamide
CID 3797536
N-benzyl-N-(1,1-dioxothiolan-3-yl)-2-(2,4,6-trimethylphenoxy)acetamide
CID 4318356
N-(1,1-dioxidotetrahydrothiophen-3-yl)-N-(3-fluorobenzyl)-2-(4-methylphenoxy)acetamide
CID 16438585
N-(1,1-dioxidotetrahydrothiophen-3-yl)-N-(3-fluorobenzyl)-2-phenoxyacetamide
CID 16446231
N-(1,1-dioxidotetrahydrothiophen-3-yl)-2-(4-ethylphenoxy)-N-(4-methoxybenzyl)acetamide
CID 2944792
N-(4-chlorobenzyl)-N-(1,1-dioxidotetrahydrothiophen-3-yl)-2-(4-fluorophenoxy)acetamide
CID 3424191

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-(4-fluorophenoxy)acetamide?
The IUPAC name of N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-(4-fluorophenoxy)acetamide (CID 4585479) is N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-(4-fluorophenoxy)acetamide.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-(4-fluorophenoxy)acetamide?
The canonical SMILES for N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-(4-fluorophenoxy)acetamide is O=C(COc1ccc(F)cc1)N(Cc1cccc(Br)c1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-(4-fluorophenoxy)acetamide?
The InChIKey is PKYSYFWHEFWBSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrFNO4S/c20-15-3-1-2-14(10-15)11-22(17-8-9-27(24,25)13-17)19(23)12-26-18-6-4-16(21)5-7-18/h1-7,10,17H,8-9,11-13H2.
What are the key properties of N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-(4-fluorophenoxy)acetamide?
N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-(4-fluorophenoxy)acetamide has a molecular weight of 456.33 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-(4-fluorophenoxy)acetamide is sourced from PubChem (CID 4585479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).