4-(2-amino-5-bromophenyl)sulfonyl-N,N-dimethylbutanamide

C12H17BrN2O3S — CID 81206613

IUPAC4-(2-amino-5-bromophenyl)sulfonyl-N,N-dimethylbutanamide
SMILESCN(C)C(=O)CCCS(=O)(=O)c1cc(Br)ccc1N
InChIInChI=1S/C12H17BrN2O3S/c1-15(2)12(16)4-3-7-19(17,18)11-8-9(13)5-6-10(11)14/h5-6,8H,3-4,7,14H2,1-2H3
InChIKeyBIXPRQUEQKHRRZ-UHFFFAOYSA-N
MW349.25 g/mol
LogP1.67
Rot. Bonds5

About 4-(2-amino-5-bromophenyl)sulfonyl-N,N-dimethylbutanamide

4-(2-amino-5-bromophenyl)sulfonyl-N,N-dimethylbutanamide (PubChem CID 81206613) has the molecular formula C12H17BrN2O3S and a molecular weight of 349.25 g/mol. Its IUPAC name is 4-(2-amino-5-bromophenyl)sulfonyl-N,N-dimethylbutanamide.

Molecular Properties

Compound Name4-(2-amino-5-bromophenyl)sulfonyl-N,N-dimethylbutanamide
PubChem CID81206613
Molecular FormulaC12H17BrN2O3S
Molecular Weight349.25 g/mol
Exact Mass348.01
IUPAC Name4-(2-amino-5-bromophenyl)sulfonyl-N,N-dimethylbutanamide
SMILESCN(C)C(=O)CCCS(=O)(=O)c1cc(Br)ccc1N
InChIInChI=1S/C12H17BrN2O3S/c1-15(2)12(16)4-3-7-19(17,18)11-8-9(13)5-6-10(11)14/h5-6,8H,3-4,7,14H2,1-2H3
InChIKeyBIXPRQUEQKHRRZ-UHFFFAOYSA-N
XLogP1.67
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.25
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-amino-2-fluorophenyl)sulfonyl-N,N-dimethylbutanamide
CID 81192561
5-(2-amino-5-bromophenyl)sulfonylpentanenitrile
CID 81207331
4-(3-aminophenyl)sulfonyl-N,N-dimethylbutanamide
CID 81180754
3-(4-amino-3-methylphenyl)sulfonyl-N,N-dimethylpropanamide
CID 81182424
4-(2-amino-5-methylphenyl)sulfonyl-N-methylbutanamide
CID 81183828
4-bromo-2-[(4-bromophenyl)methylsulfonyl]aniline
CID 81206525
2-amino-5-bromo-N',N'-dimethylbenzenesulfonohydrazide
CID 83012506
2-(4-amino-3-methylphenyl)sulfonyl-N,N-dimethylacetamide
CID 81182333
4-[(2-amino-5-bromophenyl)sulfonylamino]butanamide
CID 54888437
4-(4-bromophenyl)-N,N-dimethylbutanamide
CID 158418152
3-(5-bromo-2-methylphenyl)sulfonylpropan-1-ol
CID 116853238
2-amino-5-bromo-N-[3-(dimethylamino)propyl]benzenesulfonamide
CID 54888653

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-5-bromophenyl)sulfonyl-N,N-dimethylbutanamide?
The IUPAC name of 4-(2-amino-5-bromophenyl)sulfonyl-N,N-dimethylbutanamide (CID 81206613) is 4-(2-amino-5-bromophenyl)sulfonyl-N,N-dimethylbutanamide.
What is the SMILES notation for 4-(2-amino-5-bromophenyl)sulfonyl-N,N-dimethylbutanamide?
The canonical SMILES for 4-(2-amino-5-bromophenyl)sulfonyl-N,N-dimethylbutanamide is CN(C)C(=O)CCCS(=O)(=O)c1cc(Br)ccc1N.
What is the InChIKey of 4-(2-amino-5-bromophenyl)sulfonyl-N,N-dimethylbutanamide?
The InChIKey is BIXPRQUEQKHRRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O3S/c1-15(2)12(16)4-3-7-19(17,18)11-8-9(13)5-6-10(11)14/h5-6,8H,3-4,7,14H2,1-2H3.
What are the key properties of 4-(2-amino-5-bromophenyl)sulfonyl-N,N-dimethylbutanamide?
4-(2-amino-5-bromophenyl)sulfonyl-N,N-dimethylbutanamide has a molecular weight of 349.25 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-5-bromophenyl)sulfonyl-N,N-dimethylbutanamide is sourced from PubChem (CID 81206613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).