2-(2-bromo-4-methyl-N-methylsulfonylanilino)-N-(3-methoxypropyl)acetamide

C14H21BrN2O4S — CID 113156490

IUPAC2-(2-bromo-4-methyl-N-methylsulfonylanilino)-N-(3-methoxypropyl)acetamide
SMILESCOCCCNC(=O)CN(c1ccc(C)cc1Br)S(C)(=O)=O
InChIInChI=1S/C14H21BrN2O4S/c1-11-5-6-13(12(15)9-11)17(22(3,19)20)10-14(18)16-7-4-8-21-2/h5-6,9H,4,7-8,10H2,1-3H3,(H,16,18)
InChIKeyXFHIQPFQMURLLS-UHFFFAOYSA-N
MW393.30 g/mol
LogP1.68
Rot. Bonds8

About 2-(2-bromo-4-methyl-N-methylsulfonylanilino)-N-(3-methoxypropyl)acetamide

2-(2-bromo-4-methyl-N-methylsulfonylanilino)-N-(3-methoxypropyl)acetamide (PubChem CID 113156490) has the molecular formula C14H21BrN2O4S and a molecular weight of 393.30 g/mol. Its IUPAC name is 2-(2-bromo-4-methyl-N-methylsulfonylanilino)-N-(3-methoxypropyl)acetamide.

Molecular Properties

Compound Name2-(2-bromo-4-methyl-N-methylsulfonylanilino)-N-(3-methoxypropyl)acetamide
PubChem CID113156490
Molecular FormulaC14H21BrN2O4S
Molecular Weight393.30 g/mol
Exact Mass392.04
IUPAC Name2-(2-bromo-4-methyl-N-methylsulfonylanilino)-N-(3-methoxypropyl)acetamide
SMILESCOCCCNC(=O)CN(c1ccc(C)cc1Br)S(C)(=O)=O
InChIInChI=1S/C14H21BrN2O4S/c1-11-5-6-13(12(15)9-11)17(22(3,19)20)10-14(18)16-7-4-8-21-2/h5-6,9H,4,7-8,10H2,1-3H3,(H,16,18)
InChIKeyXFHIQPFQMURLLS-UHFFFAOYSA-N
XLogP1.68
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.30
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(3-methoxypropyl)-2-(4-methyl-N-methylsulfonylanilino)acetamide
CID 2272160
2-(2,4-dimethoxy-N-methylsulfonylanilino)-N-(3-methoxypropyl)acetamide
CID 2890925
N-(3-methoxypropyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide
CID 53280945
N-[2-(2-bromo-4-methyl-N-methylsulfonylanilino)ethyl]propanamide
CID 113071583
N-[3-(2-methoxyethoxy)propyl]-2-(2-methyl-N-methylsulfonylanilino)acetamide
CID 55408036
2-(3,4-difluoro-N-methylsulfonylanilino)-N-(3-methoxypropyl)acetamide
CID 9172892
2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)-N-(3-methoxypropyl)acetamide
CID 30170701
2-(4-ethoxy-N-methylsulfonylanilino)-N-(3-methoxypropyl)acetamide
CID 2260858
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(3-methoxypropyl)acetamide
CID 2219429
2-(2,4-dimethyl-N-methylsulfonylanilino)-N-[3-(3-methoxyphenyl)propyl]acetamide
CID 30218429
2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-(2-methoxyethyl)acetamide
CID 30170482
N-(3-methoxypropyl)-2-(N-methylsulfonyl-4-propoxyanilino)acetamide
CID 30257599

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-methyl-N-methylsulfonylanilino)-N-(3-methoxypropyl)acetamide?
The IUPAC name of 2-(2-bromo-4-methyl-N-methylsulfonylanilino)-N-(3-methoxypropyl)acetamide (CID 113156490) is 2-(2-bromo-4-methyl-N-methylsulfonylanilino)-N-(3-methoxypropyl)acetamide.
What is the SMILES notation for 2-(2-bromo-4-methyl-N-methylsulfonylanilino)-N-(3-methoxypropyl)acetamide?
The canonical SMILES for 2-(2-bromo-4-methyl-N-methylsulfonylanilino)-N-(3-methoxypropyl)acetamide is COCCCNC(=O)CN(c1ccc(C)cc1Br)S(C)(=O)=O.
What is the InChIKey of 2-(2-bromo-4-methyl-N-methylsulfonylanilino)-N-(3-methoxypropyl)acetamide?
The InChIKey is XFHIQPFQMURLLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O4S/c1-11-5-6-13(12(15)9-11)17(22(3,19)20)10-14(18)16-7-4-8-21-2/h5-6,9H,4,7-8,10H2,1-3H3,(H,16,18).
What are the key properties of 2-(2-bromo-4-methyl-N-methylsulfonylanilino)-N-(3-methoxypropyl)acetamide?
2-(2-bromo-4-methyl-N-methylsulfonylanilino)-N-(3-methoxypropyl)acetamide has a molecular weight of 393.30 g/mol, XLogP of 1.68, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-methyl-N-methylsulfonylanilino)-N-(3-methoxypropyl)acetamide is sourced from PubChem (CID 113156490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).