2-[(5-amino-4-bromo-2-methylphenyl)sulfonyl-methylamino]-N-propan-2-ylacetamide

C13H20BrN3O3S — CID 114625351

IUPAC2-[(5-amino-4-bromo-2-methylphenyl)sulfonyl-methylamino]-N-propan-2-ylacetamide
SMILESCc1cc(Br)c(N)cc1S(=O)(=O)N(C)CC(=O)NC(C)C
InChIInChI=1S/C13H20BrN3O3S/c1-8(2)16-13(18)7-17(4)21(19,20)12-6-11(15)10(14)5-9(12)3/h5-6,8H,7,15H2,1-4H3,(H,16,18)
InChIKeyAYINXPKVTMODLH-UHFFFAOYSA-N
MW378.29 g/mol
LogP1.48
Rot. Bonds5

About 2-[(5-amino-4-bromo-2-methylphenyl)sulfonyl-methylamino]-N-propan-2-ylacetamide

2-[(5-amino-4-bromo-2-methylphenyl)sulfonyl-methylamino]-N-propan-2-ylacetamide (PubChem CID 114625351) has the molecular formula C13H20BrN3O3S and a molecular weight of 378.29 g/mol. Its IUPAC name is 2-[(5-amino-4-bromo-2-methylphenyl)sulfonyl-methylamino]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[(5-amino-4-bromo-2-methylphenyl)sulfonyl-methylamino]-N-propan-2-ylacetamide
PubChem CID114625351
Molecular FormulaC13H20BrN3O3S
Molecular Weight378.29 g/mol
Exact Mass377.04
IUPAC Name2-[(5-amino-4-bromo-2-methylphenyl)sulfonyl-methylamino]-N-propan-2-ylacetamide
SMILESCc1cc(Br)c(N)cc1S(=O)(=O)N(C)CC(=O)NC(C)C
InChIInChI=1S/C13H20BrN3O3S/c1-8(2)16-13(18)7-17(4)21(19,20)12-6-11(15)10(14)5-9(12)3/h5-6,8H,7,15H2,1-4H3,(H,16,18)
InChIKeyAYINXPKVTMODLH-UHFFFAOYSA-N
XLogP1.48
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.29
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-amino-5-chloro-2-methylphenyl)sulfonyl-methylamino]-N-propan-2-ylacetamide
CID 114379201
2-[(4-bromo-2,6-dichlorophenyl)sulfonyl-methylamino]-N-propan-2-ylacetamide
CID 28536385
2-[(4-bromo-2-fluorophenyl)sulfonyl-methylamino]-N-propan-2-ylacetamide
CID 116528263
5-amino-4-bromo-N,2-dimethyl-N-pentan-3-ylbenzenesulfonamide
CID 114625158
2-[(3-aminophenyl)sulfonyl-methylamino]-N-propan-2-ylacetamide
CID 61127954
2-[(3-bromophenyl)sulfonyl-methylamino]-N-propan-2-ylacetamide
CID 40703932
5-amino-4-bromo-2-methyl-N-(2-methylpropyl)-N-propan-2-ylbenzenesulfonamide
CID 114625278
2-[(5-amino-4-bromo-2-fluorophenyl)sulfonyl-methylamino]-N,N-dimethylacetamide
CID 116529654
5-amino-4-bromo-N-cyclopentyl-N,2-dimethylbenzenesulfonamide
CID 114625046
5-amino-4-bromo-N-ethyl-N-(2-hydroxy-2-methylpropyl)-2-methylbenzenesulfonamide
CID 114625910
5-amino-4-bromo-N-[1-(dimethylamino)propan-2-yl]-2-methylbenzenesulfonamide
CID 114626035
N-[(2R)-butan-2-yl]-2-[(2,5-dimethylphenyl)sulfonyl-methylamino]acetamide
CID 100780938

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-4-bromo-2-methylphenyl)sulfonyl-methylamino]-N-propan-2-ylacetamide?
The IUPAC name of 2-[(5-amino-4-bromo-2-methylphenyl)sulfonyl-methylamino]-N-propan-2-ylacetamide (CID 114625351) is 2-[(5-amino-4-bromo-2-methylphenyl)sulfonyl-methylamino]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[(5-amino-4-bromo-2-methylphenyl)sulfonyl-methylamino]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[(5-amino-4-bromo-2-methylphenyl)sulfonyl-methylamino]-N-propan-2-ylacetamide is Cc1cc(Br)c(N)cc1S(=O)(=O)N(C)CC(=O)NC(C)C.
What is the InChIKey of 2-[(5-amino-4-bromo-2-methylphenyl)sulfonyl-methylamino]-N-propan-2-ylacetamide?
The InChIKey is AYINXPKVTMODLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O3S/c1-8(2)16-13(18)7-17(4)21(19,20)12-6-11(15)10(14)5-9(12)3/h5-6,8H,7,15H2,1-4H3,(H,16,18).
What are the key properties of 2-[(5-amino-4-bromo-2-methylphenyl)sulfonyl-methylamino]-N-propan-2-ylacetamide?
2-[(5-amino-4-bromo-2-methylphenyl)sulfonyl-methylamino]-N-propan-2-ylacetamide has a molecular weight of 378.29 g/mol, XLogP of 1.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-4-bromo-2-methylphenyl)sulfonyl-methylamino]-N-propan-2-ylacetamide is sourced from PubChem (CID 114625351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).