N-[2-(2-bromo-4-methyl-N-methylsulfonylanilino)ethyl]propanamide

C13H19BrN2O3S — CID 113071583

IUPACN-[2-(2-bromo-4-methyl-N-methylsulfonylanilino)ethyl]propanamide
SMILESCCC(=O)NCCN(c1ccc(C)cc1Br)S(C)(=O)=O
InChIInChI=1S/C13H19BrN2O3S/c1-4-13(17)15-7-8-16(20(3,18)19)12-6-5-10(2)9-11(12)14/h5-6,9H,4,7-8H2,1-3H3,(H,15,17)
InChIKeyDHATZYQZJDFTCV-UHFFFAOYSA-N
MW363.28 g/mol
LogP2.05
Rot. Bonds6

About N-[2-(2-bromo-4-methyl-N-methylsulfonylanilino)ethyl]propanamide

N-[2-(2-bromo-4-methyl-N-methylsulfonylanilino)ethyl]propanamide (PubChem CID 113071583) has the molecular formula C13H19BrN2O3S and a molecular weight of 363.28 g/mol. Its IUPAC name is N-[2-(2-bromo-4-methyl-N-methylsulfonylanilino)ethyl]propanamide.

Molecular Properties

Compound NameN-[2-(2-bromo-4-methyl-N-methylsulfonylanilino)ethyl]propanamide
PubChem CID113071583
Molecular FormulaC13H19BrN2O3S
Molecular Weight363.28 g/mol
Exact Mass362.03
IUPAC NameN-[2-(2-bromo-4-methyl-N-methylsulfonylanilino)ethyl]propanamide
SMILESCCC(=O)NCCN(c1ccc(C)cc1Br)S(C)(=O)=O
InChIInChI=1S/C13H19BrN2O3S/c1-4-13(17)15-7-8-16(20(3,18)19)12-6-5-10(2)9-11(12)14/h5-6,9H,4,7-8H2,1-3H3,(H,15,17)
InChIKeyDHATZYQZJDFTCV-UHFFFAOYSA-N
XLogP2.05
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.28
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-bromo-4-methyl-N-methylsulfonylanilino)-N-(3-methoxypropyl)acetamide
CID 113156490
N-[2-(2,4-dimethyl-N-methylsulfonylanilino)ethyl]acetamide
CID 113068765
2-(4-chlorophenyl)-N-[2-(2,4-dimethyl-N-methylsulfonylanilino)ethyl]acetamide
CID 113068793
N-[2-(2,4-dimethyl-N-methylsulfonylanilino)ethyl]-2-methylpropanamide
CID 113068768
N-[2-(2,4-dimethyl-N-methylsulfonylanilino)ethyl]-2-(4-methylphenoxy)acetamide
CID 113068804
N-[2-(2,4-dimethyl-N-methylsulfonylanilino)ethyl]-2,2-dimethylpropanamide
CID 113068774
3-(2,4-dimethyl-N-methylsulfonylanilino)-N-pentylpropanamide
CID 113142058
N-[2-(2-bromo-N-methylsulfonylanilino)ethyl]acetamide
CID 113071538
N-[2-(2-bromo-N-methylsulfonylanilino)ethyl]-2-ethylbutanamide
CID 113071547
N-[2-(2,6-difluoro-N-methylsulfonylanilino)ethyl]propanamide
CID 113072400
N-[2-[(4-methylphenyl)methyl-methylsulfonylamino]ethyl]propanamide
CID 113066748
N-[2-(2,5-dimethyl-N-methylsulfonylanilino)ethyl]-2-(3-fluorophenyl)acetamide
CID 113068872

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-bromo-4-methyl-N-methylsulfonylanilino)ethyl]propanamide?
The IUPAC name of N-[2-(2-bromo-4-methyl-N-methylsulfonylanilino)ethyl]propanamide (CID 113071583) is N-[2-(2-bromo-4-methyl-N-methylsulfonylanilino)ethyl]propanamide.
What is the SMILES notation for N-[2-(2-bromo-4-methyl-N-methylsulfonylanilino)ethyl]propanamide?
The canonical SMILES for N-[2-(2-bromo-4-methyl-N-methylsulfonylanilino)ethyl]propanamide is CCC(=O)NCCN(c1ccc(C)cc1Br)S(C)(=O)=O.
What is the InChIKey of N-[2-(2-bromo-4-methyl-N-methylsulfonylanilino)ethyl]propanamide?
The InChIKey is DHATZYQZJDFTCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O3S/c1-4-13(17)15-7-8-16(20(3,18)19)12-6-5-10(2)9-11(12)14/h5-6,9H,4,7-8H2,1-3H3,(H,15,17).
What are the key properties of N-[2-(2-bromo-4-methyl-N-methylsulfonylanilino)ethyl]propanamide?
N-[2-(2-bromo-4-methyl-N-methylsulfonylanilino)ethyl]propanamide has a molecular weight of 363.28 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-bromo-4-methyl-N-methylsulfonylanilino)ethyl]propanamide is sourced from PubChem (CID 113071583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).