2-(2-amino-4-bromophenyl)sulfonyl-N-butylpropanamide

C13H19BrN2O3S — CID 81184579

IUPAC2-(2-amino-4-bromophenyl)sulfonyl-N-butylpropanamide
SMILESCCCCNC(=O)C(C)S(=O)(=O)c1ccc(Br)cc1N
InChIInChI=1S/C13H19BrN2O3S/c1-3-4-7-16-13(17)9(2)20(18,19)12-6-5-10(14)8-11(12)15/h5-6,8-9H,3-4,7,15H2,1-2H3,(H,16,17)
InChIKeyXASVNDQXYWDFMU-UHFFFAOYSA-N
MW363.28 g/mol
LogP2.11
Rot. Bonds6

About 2-(2-amino-4-bromophenyl)sulfonyl-N-butylpropanamide

2-(2-amino-4-bromophenyl)sulfonyl-N-butylpropanamide (PubChem CID 81184579) has the molecular formula C13H19BrN2O3S and a molecular weight of 363.28 g/mol. Its IUPAC name is 2-(2-amino-4-bromophenyl)sulfonyl-N-butylpropanamide.

Molecular Properties

Compound Name2-(2-amino-4-bromophenyl)sulfonyl-N-butylpropanamide
PubChem CID81184579
Molecular FormulaC13H19BrN2O3S
Molecular Weight363.28 g/mol
Exact Mass362.03
IUPAC Name2-(2-amino-4-bromophenyl)sulfonyl-N-butylpropanamide
SMILESCCCCNC(=O)C(C)S(=O)(=O)c1ccc(Br)cc1N
InChIInChI=1S/C13H19BrN2O3S/c1-3-4-7-16-13(17)9(2)20(18,19)12-6-5-10(14)8-11(12)15/h5-6,8-9H,3-4,7,15H2,1-2H3,(H,16,17)
InChIKeyXASVNDQXYWDFMU-UHFFFAOYSA-N
XLogP2.11
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.28
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-amino-4-bromophenyl)sulfonyl-N-(2-methylpropyl)propanamide
CID 81185447
2-(2-amino-4-bromophenyl)sulfonyl-N-methylpropanamide
CID 81185562
2-(2-amino-4-bromophenyl)sulfonyl-N-propan-2-ylpropanamide
CID 81184759
2-(4-amino-2-methylphenyl)sulfonyl-N-pentylpropanamide
CID 81184621
2-(4-amino-3-methylphenyl)sulfonyl-N-pentylpropanamide
CID 81185850
5-bromo-2-butan-2-ylsulfonylaniline
CID 81185112
2-(2-amino-4-chlorophenyl)sulfonyl-N-(2-methoxyethyl)propanamide
CID 81174855
(2S)-2-[(4-bromophenyl)sulfonylamino]-N-butylpropanamide
CID 40579947
2-amino-4-bromo-N-pentan-2-ylbenzenesulfonamide
CID 43258160
1-(2-amino-4-bromophenyl)-3-butyl-1-methylurea
CID 114088438
(2S)-2-(4-bromophenoxy)-N-butylpropanamide
CID 28826027
2-(2-aminophenyl)sulfonyl-N-pentan-2-ylpropanamide
CID 61368574

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-4-bromophenyl)sulfonyl-N-butylpropanamide?
The IUPAC name of 2-(2-amino-4-bromophenyl)sulfonyl-N-butylpropanamide (CID 81184579) is 2-(2-amino-4-bromophenyl)sulfonyl-N-butylpropanamide.
What is the SMILES notation for 2-(2-amino-4-bromophenyl)sulfonyl-N-butylpropanamide?
The canonical SMILES for 2-(2-amino-4-bromophenyl)sulfonyl-N-butylpropanamide is CCCCNC(=O)C(C)S(=O)(=O)c1ccc(Br)cc1N.
What is the InChIKey of 2-(2-amino-4-bromophenyl)sulfonyl-N-butylpropanamide?
The InChIKey is XASVNDQXYWDFMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O3S/c1-3-4-7-16-13(17)9(2)20(18,19)12-6-5-10(14)8-11(12)15/h5-6,8-9H,3-4,7,15H2,1-2H3,(H,16,17).
What are the key properties of 2-(2-amino-4-bromophenyl)sulfonyl-N-butylpropanamide?
2-(2-amino-4-bromophenyl)sulfonyl-N-butylpropanamide has a molecular weight of 363.28 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-4-bromophenyl)sulfonyl-N-butylpropanamide is sourced from PubChem (CID 81184579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).