N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-propoxybenzamide

C21H24BrNO4S — CID 3543025

IUPACN-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-propoxybenzamide
SMILESCCCOc1ccccc1C(=O)N(Cc1cccc(Br)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C21H24BrNO4S/c1-2-11-27-20-9-4-3-8-19(20)21(24)23(18-10-12-28(25,26)15-18)14-16-6-5-7-17(22)13-16/h3-9,13,18H,2,10-12,14-15H2,1H3
InChIKeySTJBWFMNINUEMV-UHFFFAOYSA-N
MW466.40 g/mol
LogP4.07
Rot. Bonds7

About N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-propoxybenzamide

N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-propoxybenzamide (PubChem CID 3543025) has the molecular formula C21H24BrNO4S and a molecular weight of 466.40 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-propoxybenzamide.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-propoxybenzamide
PubChem CID3543025
Molecular FormulaC21H24BrNO4S
Molecular Weight466.40 g/mol
Exact Mass465.06
IUPAC NameN-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-propoxybenzamide
SMILESCCCOc1ccccc1C(=O)N(Cc1cccc(Br)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C21H24BrNO4S/c1-2-11-27-20-9-4-3-8-19(20)21(24)23(18-10-12-28(25,26)15-18)14-16-6-5-7-17(22)13-16/h3-9,13,18H,2,10-12,14-15H2,1H3
InChIKeySTJBWFMNINUEMV-UHFFFAOYSA-N
XLogP4.07
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.40
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-2-methoxy-N-[(4-methoxyphenyl)methyl]benzamide
CID 662928
N-(1,1-dioxidotetrahydrothiophen-3-yl)-2-propoxy-N-(thiophen-2-ylmethyl)benzamide
CID 665548
N-benzyl-N-(1,1-dioxidotetrahydrothiophen-3-yl)-3-propoxybenzamide
CID 3639548
N-benzyl-N-(1,1-dioxidotetrahydrothiophen-3-yl)-4-(pentyloxy)benzamide
CID 4352125
(2E)-N-(3-bromobenzyl)-N-(1,1-dioxidotetrahydrothiophen-3-yl)-3-(furan-2-yl)prop-2-enamide
CID 5898005
2-butoxy-N-(1,1-dioxidotetrahydrothiophen-3-yl)-N-[(3-methylthiophen-2-yl)methyl]benzamide
CID 16013034
N-benzyl-2-[2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethoxy]benzamide
CID 24820074
N-benzyl-4-butoxy-N-(1,1-dioxidotetrahydrothiophen-3-yl)benzamide
CID 2944836
N-(1,1-dioxidotetrahydrothiophen-3-yl)-2-ethoxy-N-[(3-methylthiophen-2-yl)methyl]benzamide
CID 2988747
N-benzyl-N-(1,1-dioxidotetrahydrothiophen-3-yl)-4-oxo-4H-chromene-2-carboxamide
CID 4900794
N-(1,1-dioxidotetrahydrothiophen-3-yl)-2-ethoxy-N-(2-fluorobenzyl)benzamide
CID 16013248
N-benzyl-2-[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethoxy]benzamide
CID 42904172

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-propoxybenzamide?
The IUPAC name of N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-propoxybenzamide (CID 3543025) is N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-propoxybenzamide.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-propoxybenzamide?
The canonical SMILES for N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-propoxybenzamide is CCCOc1ccccc1C(=O)N(Cc1cccc(Br)c1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-propoxybenzamide?
The InChIKey is STJBWFMNINUEMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrNO4S/c1-2-11-27-20-9-4-3-8-19(20)21(24)23(18-10-12-28(25,26)15-18)14-16-6-5-7-17(22)13-16/h3-9,13,18H,2,10-12,14-15H2,1H3.
What are the key properties of N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-propoxybenzamide?
N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-propoxybenzamide has a molecular weight of 466.40 g/mol, XLogP of 4.07, 7 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-propoxybenzamide is sourced from PubChem (CID 3543025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).