3-[(5-amino-4-bromo-2-methylphenyl)sulfonylamino]-3-methylbutanamide

C12H18BrN3O3S — CID 106095460

IUPAC3-[(5-amino-4-bromo-2-methylphenyl)sulfonylamino]-3-methylbutanamide
SMILESCc1cc(Br)c(N)cc1S(=O)(=O)NC(C)(C)CC(N)=O
InChIInChI=1S/C12H18BrN3O3S/c1-7-4-8(13)9(14)5-10(7)20(18,19)16-12(2,3)6-11(15)17/h4-5,16H,6,14H2,1-3H3,(H2,15,17)
InChIKeyJUCGQDRNTBKZET-UHFFFAOYSA-N
MW364.27 g/mol
LogP1.27
Rot. Bonds5

About 3-[(5-amino-4-bromo-2-methylphenyl)sulfonylamino]-3-methylbutanamide

3-[(5-amino-4-bromo-2-methylphenyl)sulfonylamino]-3-methylbutanamide (PubChem CID 106095460) has the molecular formula C12H18BrN3O3S and a molecular weight of 364.27 g/mol. Its IUPAC name is 3-[(5-amino-4-bromo-2-methylphenyl)sulfonylamino]-3-methylbutanamide.

Molecular Properties

Compound Name3-[(5-amino-4-bromo-2-methylphenyl)sulfonylamino]-3-methylbutanamide
PubChem CID106095460
Molecular FormulaC12H18BrN3O3S
Molecular Weight364.27 g/mol
Exact Mass363.03
IUPAC Name3-[(5-amino-4-bromo-2-methylphenyl)sulfonylamino]-3-methylbutanamide
SMILESCc1cc(Br)c(N)cc1S(=O)(=O)NC(C)(C)CC(N)=O
InChIInChI=1S/C12H18BrN3O3S/c1-7-4-8(13)9(14)5-10(7)20(18,19)16-12(2,3)6-11(15)17/h4-5,16H,6,14H2,1-3H3,(H2,15,17)
InChIKeyJUCGQDRNTBKZET-UHFFFAOYSA-N
XLogP1.27
TPSA115.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.27
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(5-amino-2-bromo-4-fluorophenyl)sulfonylamino]-3-methylbutanamide
CID 106095528
3-[(2-amino-4,6-dibromophenyl)sulfonylamino]-3-methylbutanamide
CID 106095490
3-[(3-amino-4-fluoro-5-methylphenyl)sulfonylamino]-3-methylbutanamide
CID 106095511
3-[(3-amino-4-fluoro-2,6-dimethylphenyl)sulfonylamino]-3-methylbutanamide
CID 106095532
1-(5-amino-4-bromo-2-methylphenyl)sulfonyl-3-ethylurea
CID 114626310
2-[(5-amino-4-bromo-2-methylphenyl)sulfonylamino]-N,N-diethylacetamide
CID 114626087
3-[(5-amino-2-ethylphenyl)sulfonylamino]-3-methylbutanamide
CID 106095517
5-amino-4-bromo-N-(2-ethoxy-2-methylpropyl)-2-methylbenzenesulfonamide
CID 114940420
5-amino-4-bromo-N-[2-ethyl-2-(hydroxymethyl)butyl]-2-methylbenzenesulfonamide
CID 106249898
5-amino-4-bromo-N-[2-(2-hydroxyethoxy)ethyl]-2-methylbenzenesulfonamide
CID 114625595
3-(benzenesulfonamido)-3-methylbutanamide
CID 104600859
3-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide
CID 113431409

Frequently Asked Questions

What is the IUPAC name of 3-[(5-amino-4-bromo-2-methylphenyl)sulfonylamino]-3-methylbutanamide?
The IUPAC name of 3-[(5-amino-4-bromo-2-methylphenyl)sulfonylamino]-3-methylbutanamide (CID 106095460) is 3-[(5-amino-4-bromo-2-methylphenyl)sulfonylamino]-3-methylbutanamide.
What is the SMILES notation for 3-[(5-amino-4-bromo-2-methylphenyl)sulfonylamino]-3-methylbutanamide?
The canonical SMILES for 3-[(5-amino-4-bromo-2-methylphenyl)sulfonylamino]-3-methylbutanamide is Cc1cc(Br)c(N)cc1S(=O)(=O)NC(C)(C)CC(N)=O.
What is the InChIKey of 3-[(5-amino-4-bromo-2-methylphenyl)sulfonylamino]-3-methylbutanamide?
The InChIKey is JUCGQDRNTBKZET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O3S/c1-7-4-8(13)9(14)5-10(7)20(18,19)16-12(2,3)6-11(15)17/h4-5,16H,6,14H2,1-3H3,(H2,15,17).
What are the key properties of 3-[(5-amino-4-bromo-2-methylphenyl)sulfonylamino]-3-methylbutanamide?
3-[(5-amino-4-bromo-2-methylphenyl)sulfonylamino]-3-methylbutanamide has a molecular weight of 364.27 g/mol, XLogP of 1.27, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-amino-4-bromo-2-methylphenyl)sulfonylamino]-3-methylbutanamide is sourced from PubChem (CID 106095460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).