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

C19H20BrNO3S — CID 3824294

IUPACN-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-methylbenzamide
SMILESCc1ccccc1C(=O)N(Cc1cccc(Br)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H20BrNO3S/c1-14-5-2-3-8-18(14)19(22)21(17-9-10-25(23,24)13-17)12-15-6-4-7-16(20)11-15/h2-8,11,17H,9-10,12-13H2,1H3
InChIKeyAAHJXZPATJZLND-UHFFFAOYSA-N
MW422.34 g/mol
LogP3.59
Rot. Bonds4

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

N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-methylbenzamide (PubChem CID 3824294) has the molecular formula C19H20BrNO3S and a molecular weight of 422.34 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-methylbenzamide.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-methylbenzamide
PubChem CID3824294
Molecular FormulaC19H20BrNO3S
Molecular Weight422.34 g/mol
Exact Mass421.03
IUPAC NameN-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-methylbenzamide
SMILESCc1ccccc1C(=O)N(Cc1cccc(Br)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H20BrNO3S/c1-14-5-2-3-8-18(14)19(22)21(17-9-10-25(23,24)13-17)12-15-6-4-7-16(20)11-15/h2-8,11,17H,9-10,12-13H2,1H3
InChIKeyAAHJXZPATJZLND-UHFFFAOYSA-N
XLogP3.59
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.34
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylbenzamide
CID 40561453
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]-2-methylbenzamide
CID 40643491
N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)furan-2-carboxamide
CID 3794027
N-[(4-tert-butylphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylbenzamide
CID 35042984
N-[(3-bromophenyl)methyl]-4-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 41003695
N-[(3-bromophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-1-benzofuran-2-carboxamide
CID 40850732
N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-4-methoxybenzamide
CID 3518167
N-[(3-bromophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-propoxybenzamide
CID 41003753
(E)-N-[(3-bromophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-phenylprop-2-enamide
CID 41027822
(E)-N-[(3-bromophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-methylphenyl)prop-2-enamide
CID 6586828

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-methylbenzamide?
The IUPAC name of N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-methylbenzamide (CID 3824294) is N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-methylbenzamide.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-methylbenzamide?
The canonical SMILES for N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-methylbenzamide is Cc1ccccc1C(=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-methylbenzamide?
The InChIKey is AAHJXZPATJZLND-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrNO3S/c1-14-5-2-3-8-18(14)19(22)21(17-9-10-25(23,24)13-17)12-15-6-4-7-16(20)11-15/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)-2-methylbenzamide?
N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-methylbenzamide has a molecular weight of 422.34 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-methylbenzamide is sourced from PubChem (CID 3824294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).