2-(2-bromo-4-methylanilino)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide

C13H17BrN2O3S — CID 52526163

IUPAC2-(2-bromo-4-methylanilino)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
SMILESCc1ccc(NCC(=O)N[C@H]2CCS(=O)(=O)C2)c(Br)c1
InChIInChI=1S/C13H17BrN2O3S/c1-9-2-3-12(11(14)6-9)15-7-13(17)16-10-4-5-20(18,19)8-10/h2-3,6,10,15H,4-5,7-8H2,1H3,(H,16,17)/t10-/m0/s1
InChIKeyTWPOIKPQZQAWFH-JTQLQIEISA-N
MW361.26 g/mol
LogP1.47
Rot. Bonds4

About 2-(2-bromo-4-methylanilino)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide

2-(2-bromo-4-methylanilino)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide (PubChem CID 52526163) has the molecular formula C13H17BrN2O3S and a molecular weight of 361.26 g/mol. Its IUPAC name is 2-(2-bromo-4-methylanilino)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide.

Molecular Properties

Compound Name2-(2-bromo-4-methylanilino)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
PubChem CID52526163
Molecular FormulaC13H17BrN2O3S
Molecular Weight361.26 g/mol
Exact Mass360.01
IUPAC Name2-(2-bromo-4-methylanilino)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
SMILESCc1ccc(NCC(=O)N[C@H]2CCS(=O)(=O)C2)c(Br)c1
InChIInChI=1S/C13H17BrN2O3S/c1-9-2-3-12(11(14)6-9)15-7-13(17)16-10-4-5-20(18,19)8-10/h2-3,6,10,15H,4-5,7-8H2,1H3,(H,16,17)/t10-/m0/s1
InChIKeyTWPOIKPQZQAWFH-JTQLQIEISA-N
XLogP1.47
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.26
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-bromo-4-methylanilino)-N-(4-methylcyclohexyl)acetamide
CID 37273913
2-(2-bromo-4-methylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 7949213
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-methoxy-2-methylanilino)acetamide
CID 95141629
N'-(2,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)propanediamide
CID 108949072
N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-3,5-dimethylbenzamide
CID 46559066
N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-2-(3-methylphenyl)acetamide
CID 110673351
N-(1,1-dioxothiolan-3-yl)-2-[(3-methylphenyl)methylamino]acetamide
CID 108996740
2-(4-chloro-2,5-dimethoxyanilino)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 109001805
2-(2,5-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 16544779
N-(1,1-dioxothiolan-3-yl)-2-[2-(N-methylanilino)anilino]acetamide
CID 51117326
4-chloro-2-[[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]amino]-N,N-dimethylbenzamide
CID 51957227
N'-(4-bromo-3-methylphenyl)-N-(1,1-dioxothiolan-3-yl)propanediamide
CID 108949141

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-methylanilino)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
The IUPAC name of 2-(2-bromo-4-methylanilino)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide (CID 52526163) is 2-(2-bromo-4-methylanilino)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide.
What is the SMILES notation for 2-(2-bromo-4-methylanilino)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
The canonical SMILES for 2-(2-bromo-4-methylanilino)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide is Cc1ccc(NCC(=O)N[C@H]2CCS(=O)(=O)C2)c(Br)c1.
What is the InChIKey of 2-(2-bromo-4-methylanilino)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
The InChIKey is TWPOIKPQZQAWFH-JTQLQIEISA-N. The full InChI is InChI=1S/C13H17BrN2O3S/c1-9-2-3-12(11(14)6-9)15-7-13(17)16-10-4-5-20(18,19)8-10/h2-3,6,10,15H,4-5,7-8H2,1H3,(H,16,17)/t10-/m0/s1.
What are the key properties of 2-(2-bromo-4-methylanilino)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
2-(2-bromo-4-methylanilino)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide has a molecular weight of 361.26 g/mol, XLogP of 1.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-methylanilino)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide is sourced from PubChem (CID 52526163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).