N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-4-methoxybenzamide

C19H20BrNO4S — CID 3518167

IUPACN-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N(Cc2cccc(Br)c2)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C19H20BrNO4S/c1-25-18-7-5-15(6-8-18)19(22)21(17-9-10-26(23,24)13-17)12-14-3-2-4-16(20)11-14/h2-8,11,17H,9-10,12-13H2,1H3
InChIKeyFGHRPTYBJFOIFV-UHFFFAOYSA-N
MW438.34 g/mol
LogP3.29
Rot. Bonds5

About N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-4-methoxybenzamide

N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-4-methoxybenzamide (PubChem CID 3518167) has the molecular formula C19H20BrNO4S and a molecular weight of 438.34 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-4-methoxybenzamide.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-4-methoxybenzamide
PubChem CID3518167
Molecular FormulaC19H20BrNO4S
Molecular Weight438.34 g/mol
Exact Mass437.03
IUPAC NameN-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N(Cc2cccc(Br)c2)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C19H20BrNO4S/c1-25-18-7-5-15(6-8-18)19(22)21(17-9-10-26(23,24)13-17)12-14-3-2-4-16(20)11-14/h2-8,11,17H,9-10,12-13H2,1H3
InChIKeyFGHRPTYBJFOIFV-UHFFFAOYSA-N
XLogP3.29
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.34
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3S)-1,1-dioxothiolan-3-yl]-4-methoxy-N-[(3-methoxyphenyl)methyl]benzamide
CID 40643441
N-[(3-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-4-methoxybenzamide
CID 3834147
N-[(3-bromophenyl)methyl]-4-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 41003695
N-[(3R)-1,1-dioxothiolan-3-yl]-3-methoxy-N-[(3-methoxyphenyl)methyl]benzamide
CID 40643442
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]-4-methoxybenzamide
CID 7123320
N-[(3-bromophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-propoxybenzamide
CID 41003753
N-[(4-tert-butylphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-4-methoxybenzamide
CID 27309111
N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-methylbenzamide
CID 3824294
N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)furan-2-carboxamide
CID 3794027
N-[(3-bromophenyl)methyl]-2-chloro-N-(1,1-dioxothiolan-3-yl)benzamide
CID 3794085
N-[(3-bromophenyl)methyl]-2-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 41027288
N-[(3-bromophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-ethylphenoxy)acetamide
CID 41096612

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-4-methoxybenzamide?
The IUPAC name of N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-4-methoxybenzamide (CID 3518167) is N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-4-methoxybenzamide.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-4-methoxybenzamide?
The canonical SMILES for N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-4-methoxybenzamide is COc1ccc(C(=O)N(Cc2cccc(Br)c2)C2CCS(=O)(=O)C2)cc1.
What is the InChIKey of N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-4-methoxybenzamide?
The InChIKey is FGHRPTYBJFOIFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrNO4S/c1-25-18-7-5-15(6-8-18)19(22)21(17-9-10-26(23,24)13-17)12-14-3-2-4-16(20)11-14/h2-8,11,17H,9-10,12-13H2,1H3.
What are the key properties of N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-4-methoxybenzamide?
N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-4-methoxybenzamide has a molecular weight of 438.34 g/mol, XLogP of 3.29, 5 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)-4-methoxybenzamide is sourced from PubChem (CID 3518167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).