2-[(3-bromo-4-chlorophenyl)sulfonylamino]-N-(2-methoxyethyl)propanamide

C12H16BrClN2O4S — CID 106612613

IUPAC2-[(3-bromo-4-chlorophenyl)sulfonylamino]-N-(2-methoxyethyl)propanamide
SMILESCOCCNC(=O)C(C)NS(=O)(=O)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C12H16BrClN2O4S/c1-8(12(17)15-5-6-20-2)16-21(18,19)9-3-4-11(14)10(13)7-9/h3-4,7-8,16H,5-6H2,1-2H3,(H,15,17)
InChIKeyUMJTVUTVWUBITE-UHFFFAOYSA-N
MW399.69 g/mol
LogP1.53
Rot. Bonds7

About 2-[(3-bromo-4-chlorophenyl)sulfonylamino]-N-(2-methoxyethyl)propanamide

2-[(3-bromo-4-chlorophenyl)sulfonylamino]-N-(2-methoxyethyl)propanamide (PubChem CID 106612613) has the molecular formula C12H16BrClN2O4S and a molecular weight of 399.69 g/mol. Its IUPAC name is 2-[(3-bromo-4-chlorophenyl)sulfonylamino]-N-(2-methoxyethyl)propanamide.

Molecular Properties

Compound Name2-[(3-bromo-4-chlorophenyl)sulfonylamino]-N-(2-methoxyethyl)propanamide
PubChem CID106612613
Molecular FormulaC12H16BrClN2O4S
Molecular Weight399.69 g/mol
Exact Mass397.97
IUPAC Name2-[(3-bromo-4-chlorophenyl)sulfonylamino]-N-(2-methoxyethyl)propanamide
SMILESCOCCNC(=O)C(C)NS(=O)(=O)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C12H16BrClN2O4S/c1-8(12(17)15-5-6-20-2)16-21(18,19)9-3-4-11(14)10(13)7-9/h3-4,7-8,16H,5-6H2,1-2H3,(H,15,17)
InChIKeyUMJTVUTVWUBITE-UHFFFAOYSA-N
XLogP1.53
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.69
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-bromophenyl)sulfonylamino]-N-(3-methoxypropyl)propanamide
CID 2963977
tert-butyl (2S)-2-[(3-bromo-4-chlorophenyl)sulfonylamino]propanoate
CID 106546567
tert-butyl (2R)-2-[(3-bromo-4-chlorophenyl)sulfonylamino]propanoate
CID 106546545
(2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-propylpropanamide
CID 7354928
3-bromo-4-chloro-N-propan-2-ylbenzenesulfonamide
CID 106545028
(2R)-2-[(2,5-dichlorophenyl)sulfonylamino]-N-(3-methoxypropyl)propanamide
CID 126392529
3-bromo-4-chloro-N-(1-hydroxypropan-2-yl)benzenesulfonamide
CID 106546351
2-[(6-cyano-3-pyridinyl)sulfonylamino]-N-(2-methoxyethyl)propanamide
CID 114613924
2-[(4-methoxyphenyl)sulfonylamino]-N-(3-methoxypropyl)propanamide
CID 5026363
(2S)-2-[(3-bromo-4-chlorophenyl)sulfonylamino]-4-methoxy-4-oxobutanoic acid
CID 106605388
(2R)-2-[(3-bromophenyl)sulfonylamino]-N-propylpropanamide
CID 8800873
5-bromo-2-chloro-N-[4-(1-methoxypropan-2-ylsulfamoyl)phenyl]benzamide
CID 42906818

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-chlorophenyl)sulfonylamino]-N-(2-methoxyethyl)propanamide?
The IUPAC name of 2-[(3-bromo-4-chlorophenyl)sulfonylamino]-N-(2-methoxyethyl)propanamide (CID 106612613) is 2-[(3-bromo-4-chlorophenyl)sulfonylamino]-N-(2-methoxyethyl)propanamide.
What is the SMILES notation for 2-[(3-bromo-4-chlorophenyl)sulfonylamino]-N-(2-methoxyethyl)propanamide?
The canonical SMILES for 2-[(3-bromo-4-chlorophenyl)sulfonylamino]-N-(2-methoxyethyl)propanamide is COCCNC(=O)C(C)NS(=O)(=O)c1ccc(Cl)c(Br)c1.
What is the InChIKey of 2-[(3-bromo-4-chlorophenyl)sulfonylamino]-N-(2-methoxyethyl)propanamide?
The InChIKey is UMJTVUTVWUBITE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrClN2O4S/c1-8(12(17)15-5-6-20-2)16-21(18,19)9-3-4-11(14)10(13)7-9/h3-4,7-8,16H,5-6H2,1-2H3,(H,15,17).
What are the key properties of 2-[(3-bromo-4-chlorophenyl)sulfonylamino]-N-(2-methoxyethyl)propanamide?
2-[(3-bromo-4-chlorophenyl)sulfonylamino]-N-(2-methoxyethyl)propanamide has a molecular weight of 399.69 g/mol, XLogP of 1.53, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-chlorophenyl)sulfonylamino]-N-(2-methoxyethyl)propanamide is sourced from PubChem (CID 106612613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).