3-(4-bromo-N-methylsulfonylanilino)-N,N-diethylpropanamide

C14H21BrN2O3S — CID 113144433

IUPAC3-(4-bromo-N-methylsulfonylanilino)-N,N-diethylpropanamide
SMILESCCN(CC)C(=O)CCN(c1ccc(Br)cc1)S(C)(=O)=O
InChIInChI=1S/C14H21BrN2O3S/c1-4-16(5-2)14(18)10-11-17(21(3,19)20)13-8-6-12(15)7-9-13/h6-9H,4-5,10-11H2,1-3H3
InChIKeyXONNQQSRDQGWNP-UHFFFAOYSA-N
MW377.30 g/mol
LogP2.47
Rot. Bonds7

About 3-(4-bromo-N-methylsulfonylanilino)-N,N-diethylpropanamide

3-(4-bromo-N-methylsulfonylanilino)-N,N-diethylpropanamide (PubChem CID 113144433) has the molecular formula C14H21BrN2O3S and a molecular weight of 377.30 g/mol. Its IUPAC name is 3-(4-bromo-N-methylsulfonylanilino)-N,N-diethylpropanamide.

Molecular Properties

Compound Name3-(4-bromo-N-methylsulfonylanilino)-N,N-diethylpropanamide
PubChem CID113144433
Molecular FormulaC14H21BrN2O3S
Molecular Weight377.30 g/mol
Exact Mass376.05
IUPAC Name3-(4-bromo-N-methylsulfonylanilino)-N,N-diethylpropanamide
SMILESCCN(CC)C(=O)CCN(c1ccc(Br)cc1)S(C)(=O)=O
InChIInChI=1S/C14H21BrN2O3S/c1-4-16(5-2)14(18)10-11-17(21(3,19)20)13-8-6-12(15)7-9-13/h6-9H,4-5,10-11H2,1-3H3
InChIKeyXONNQQSRDQGWNP-UHFFFAOYSA-N
XLogP2.47
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.30
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-methyl-N-methylsulfonylanilino)-N,N-dipropylpropanamide
CID 113141932
4-(4-bromo-N-methylsulfonylanilino)butanoic acid
CID 50890894
3-(N-methylsulfonylanilino)-N,N-dipropylpropanamide
CID 113141498
N-[2-(4-bromo-N-methylsulfonylanilino)ethyl]-2-ethylbutanamide
CID 113070321
3-[N-methylsulfonyl-4-(trifluoromethyl)anilino]-N,N-dipropylpropanamide
CID 113145294
ethyl 2-(4-bromo-N-methylsulfonylanilino)acetate
CID 50890872
3-(4-bromo-N-methylsulfonylanilino)-N-cyclopentylpropanamide
CID 113144427
N,N-diethyl-2-(4-ethyl-N-methylsulfonylanilino)acetamide
CID 113154163
3-(2-chloro-4,6-dimethyl-N-methylsulfonylanilino)-N,N-diethylpropanamide
CID 113144326
N-benzyl-3-(3,4-difluoro-N-methylsulfonylanilino)-N-ethylpropanamide
CID 113147230
N,N-diethyl-3-(N-methylsulfonyl-2-phenoxyanilino)propanamide
CID 113146440
N-butyl-3-(4-chloro-N-methylsulfonylanilino)-N-methylpropanamide
CID 113143908

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-N-methylsulfonylanilino)-N,N-diethylpropanamide?
The IUPAC name of 3-(4-bromo-N-methylsulfonylanilino)-N,N-diethylpropanamide (CID 113144433) is 3-(4-bromo-N-methylsulfonylanilino)-N,N-diethylpropanamide.
What is the SMILES notation for 3-(4-bromo-N-methylsulfonylanilino)-N,N-diethylpropanamide?
The canonical SMILES for 3-(4-bromo-N-methylsulfonylanilino)-N,N-diethylpropanamide is CCN(CC)C(=O)CCN(c1ccc(Br)cc1)S(C)(=O)=O.
What is the InChIKey of 3-(4-bromo-N-methylsulfonylanilino)-N,N-diethylpropanamide?
The InChIKey is XONNQQSRDQGWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O3S/c1-4-16(5-2)14(18)10-11-17(21(3,19)20)13-8-6-12(15)7-9-13/h6-9H,4-5,10-11H2,1-3H3.
What are the key properties of 3-(4-bromo-N-methylsulfonylanilino)-N,N-diethylpropanamide?
3-(4-bromo-N-methylsulfonylanilino)-N,N-diethylpropanamide has a molecular weight of 377.30 g/mol, XLogP of 2.47, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-N-methylsulfonylanilino)-N,N-diethylpropanamide is sourced from PubChem (CID 113144433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).