2-(3-bromo-N-methylsulfonylanilino)-N,N-diethylacetamide

C13H19BrN2O3S — CID 2272992

IUPAC2-(3-bromo-N-methylsulfonylanilino)-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O
InChIInChI=1S/C13H19BrN2O3S/c1-4-15(5-2)13(17)10-16(20(3,18)19)12-8-6-7-11(14)9-12/h6-9H,4-5,10H2,1-3H3
InChIKeyCCMOUPDFWPUCRA-UHFFFAOYSA-N
MW363.28 g/mol
LogP2.08
Rot. Bonds6

About 2-(3-bromo-N-methylsulfonylanilino)-N,N-diethylacetamide

2-(3-bromo-N-methylsulfonylanilino)-N,N-diethylacetamide (PubChem CID 2272992) has the molecular formula C13H19BrN2O3S and a molecular weight of 363.28 g/mol. Its IUPAC name is 2-(3-bromo-N-methylsulfonylanilino)-N,N-diethylacetamide.

Molecular Properties

Compound Name2-(3-bromo-N-methylsulfonylanilino)-N,N-diethylacetamide
PubChem CID2272992
Molecular FormulaC13H19BrN2O3S
Molecular Weight363.28 g/mol
Exact Mass362.03
IUPAC Name2-(3-bromo-N-methylsulfonylanilino)-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O
InChIInChI=1S/C13H19BrN2O3S/c1-4-15(5-2)13(17)10-16(20(3,18)19)12-8-6-7-11(14)9-12/h6-9H,4-5,10H2,1-3H3
InChIKeyCCMOUPDFWPUCRA-UHFFFAOYSA-N
XLogP2.08
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.28
LogP ≤ 52.08
H-Bond Donors ≤ 50
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-(azepan-1-yl)-2-oxoethyl]-N-phenylmethanesulfonamide
CID 816034
N-(4-bromophenyl)-2-[4-(dimethylsulfamoyl)piperazin-1-yl]acetamide
CID 1095013
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(2-bromophenyl)methanesulfonamide
CID 1129527
N-[2-(azepan-1-yl)-2-oxoethyl]-N-(3-bromophenyl)methanesulfonamide
CID 1339092
N-(3-bromophenyl)-N-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide
CID 2956678
N-(3-bromophenyl)-N-(1,1-dioxido-2,3-dihydro-3-thienyl)acetamide
CID 2976110
N-(2-fluorophenyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)methanesulfonamide
CID 875483
N-[2-(azepan-1-yl)-2-oxoethyl]-N-(3-fluorophenyl)methanesulfonamide
CID 900499
N-(4-bromo-2-fluorophenyl)-2-[cyclohexyl(methylsulfonyl)amino]acetamide
CID 1021972
N-(3-Fluoro-phenyl)-N-(2-oxo-2-pyrrolidin-1-yl-ethyl)-methanesulfonamide
CID 1084075

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-N-methylsulfonylanilino)-N,N-diethylacetamide?
The IUPAC name of 2-(3-bromo-N-methylsulfonylanilino)-N,N-diethylacetamide (CID 2272992) is 2-(3-bromo-N-methylsulfonylanilino)-N,N-diethylacetamide.
What is the SMILES notation for 2-(3-bromo-N-methylsulfonylanilino)-N,N-diethylacetamide?
The canonical SMILES for 2-(3-bromo-N-methylsulfonylanilino)-N,N-diethylacetamide is CCN(CC)C(=O)CN(c1cccc(Br)c1)S(C)(=O)=O.
What is the InChIKey of 2-(3-bromo-N-methylsulfonylanilino)-N,N-diethylacetamide?
The InChIKey is CCMOUPDFWPUCRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O3S/c1-4-15(5-2)13(17)10-16(20(3,18)19)12-8-6-7-11(14)9-12/h6-9H,4-5,10H2,1-3H3.
What are the key properties of 2-(3-bromo-N-methylsulfonylanilino)-N,N-diethylacetamide?
2-(3-bromo-N-methylsulfonylanilino)-N,N-diethylacetamide has a molecular weight of 363.28 g/mol, XLogP of 2.08, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-N-methylsulfonylanilino)-N,N-diethylacetamide is sourced from PubChem (CID 2272992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).