2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-ethylacetamide

C12H17BrN2O3S — CID 2217808

IUPAC2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-ethylacetamide
SMILESCCNC(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O
InChIInChI=1S/C12H17BrN2O3S/c1-4-14-12(16)8-15(19(3,17)18)10-5-6-11(13)9(2)7-10/h5-7H,4,8H2,1-3H3,(H,14,16)
InChIKeySVFBMAIVKOQIKT-UHFFFAOYSA-N
MW349.25 g/mol
LogP1.66
Rot. Bonds5

About 2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-ethylacetamide

2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-ethylacetamide (PubChem CID 2217808) has the molecular formula C12H17BrN2O3S and a molecular weight of 349.25 g/mol. Its IUPAC name is 2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-ethylacetamide.

Molecular Properties

Compound Name2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-ethylacetamide
PubChem CID2217808
Molecular FormulaC12H17BrN2O3S
Molecular Weight349.25 g/mol
Exact Mass348.01
IUPAC Name2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-ethylacetamide
SMILESCCNC(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O
InChIInChI=1S/C12H17BrN2O3S/c1-4-14-12(16)8-15(19(3,17)18)10-5-6-11(13)9(2)7-10/h5-7H,4,8H2,1-3H3,(H,14,16)
InChIKeySVFBMAIVKOQIKT-UHFFFAOYSA-N
XLogP1.66
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.25
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[benzyl(methylsulfonyl)amino]-N-(3-bromophenyl)acetamide
CID 1021180
N~1~-(4-bromophenyl)-N~2~-cyclohexyl-N~2~-(methylsulfonyl)glycinamide
CID 1288007
N~2~-(4-ethylphenyl)-N-methyl-N~2~-(methylsulfonyl)glycinamide
CID 892680
Cambridge id 7120444
CID 2174614
N~2~-benzyl-N~1~-(2-bromophenyl)-N~2~-(methylsulfonyl)glycinamide
CID 2192163
N~2~-(4-bromo-3-methylphenyl)-N~1~-isopropyl-N~2~-(methylsulfonyl)glycinamide
CID 2223390
N-(4-bromo-3-methylphenyl)-2-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]acetamide
CID 4879603
2-(4-bromoanilino)-N-[(4-sulfamoylphenyl)methyl]acetamide
CID 46809714
N-(4-bromo-2-fluorophenyl)-2-[cyclohexyl(methylsulfonyl)amino]acetamide
CID 1021972
2-[(4-Bromo-phenyl)-methanesulfonyl-amino]-N-(1-phenyl-ethyl)-acetamide
CID 2891321
N~2~-(3-bromophenyl)-N-methyl-N~2~-(methylsulfonyl)glycinamide
CID 846505
N~2~-(4-bromo-3-methylphenyl)-N-cyclopropyl-N~2~-(methylsulfonyl)glycinamide
CID 1253057

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-ethylacetamide?
The IUPAC name of 2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-ethylacetamide (CID 2217808) is 2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-ethylacetamide.
What is the SMILES notation for 2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-ethylacetamide?
The canonical SMILES for 2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-ethylacetamide is CCNC(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O.
What is the InChIKey of 2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-ethylacetamide?
The InChIKey is SVFBMAIVKOQIKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O3S/c1-4-14-12(16)8-15(19(3,17)18)10-5-6-11(13)9(2)7-10/h5-7H,4,8H2,1-3H3,(H,14,16).
What are the key properties of 2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-ethylacetamide?
2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-ethylacetamide has a molecular weight of 349.25 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-ethylacetamide is sourced from PubChem (CID 2217808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).