2-[butan-2-yl-(2,5-dibromo-4-methylphenyl)sulfonylamino]acetic acid

C13H17Br2NO4S — CID 81319438

IUPAC2-[butan-2-yl-(2,5-dibromo-4-methylphenyl)sulfonylamino]acetic acid
SMILESCCC(C)N(CC(=O)O)S(=O)(=O)c1cc(Br)c(C)cc1Br
InChIInChI=1S/C13H17Br2NO4S/c1-4-9(3)16(7-13(17)18)21(19,20)12-6-10(14)8(2)5-11(12)15/h5-6,9H,4,7H2,1-3H3,(H,17,18)
InChIKeyCNAMYPQABMYZRR-UHFFFAOYSA-N
MW443.16 g/mol
LogP3.39
Rot. Bonds6

About 2-[butan-2-yl-(2,5-dibromo-4-methylphenyl)sulfonylamino]acetic acid

2-[butan-2-yl-(2,5-dibromo-4-methylphenyl)sulfonylamino]acetic acid (PubChem CID 81319438) has the molecular formula C13H17Br2NO4S and a molecular weight of 443.16 g/mol. Its IUPAC name is 2-[butan-2-yl-(2,5-dibromo-4-methylphenyl)sulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[butan-2-yl-(2,5-dibromo-4-methylphenyl)sulfonylamino]acetic acid
PubChem CID81319438
Molecular FormulaC13H17Br2NO4S
Molecular Weight443.16 g/mol
Exact Mass440.92
IUPAC Name2-[butan-2-yl-(2,5-dibromo-4-methylphenyl)sulfonylamino]acetic acid
SMILESCCC(C)N(CC(=O)O)S(=O)(=O)c1cc(Br)c(C)cc1Br
InChIInChI=1S/C13H17Br2NO4S/c1-4-9(3)16(7-13(17)18)21(19,20)12-6-10(14)8(2)5-11(12)15/h5-6,9H,4,7H2,1-3H3,(H,17,18)
InChIKeyCNAMYPQABMYZRR-UHFFFAOYSA-N
XLogP3.39
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.16
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[butan-2-yl-(2,5-dibromo-4-methylphenyl)sulfonylamino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[butan-2-yl-(3,5-dimethylphenyl)sulfonylamino]acetic acid
CID 60828140
(2R)-2-[(2,5-dibromo-4-methylphenyl)sulfonylamino]butanoic acid
CID 81327907
2-[butan-2-yl-(4-cyano-3-methylphenyl)sulfonylamino]acetic acid
CID 106831548
2-[butan-2-yl-(4-propan-2-ylphenyl)sulfonylamino]acetic acid
CID 60828470
3-[[(2,5-dibromo-4-methylphenyl)sulfonylamino]methyl]pentanoic acid
CID 81320151
2-[butyl-(2,5-dibromo-4-methylphenyl)sulfonylamino]acetamide
CID 80711575
2-[(5-chloro-2-methylphenyl)sulfonyl-propan-2-ylamino]acetic acid
CID 60828649
2-[(2,5-dibromo-4-methylphenyl)sulfonyl-methylamino]-N'-hydroxyethanimidamide
CID 81327073
2,4-dibromo-N,N-diethyl-5-methylbenzenesulfonamide
CID 50876814
2-[(2,5-dimethylthiophen-3-yl)sulfonyl-propan-2-ylamino]acetic acid
CID 60828317
2-[(2,5-dibromo-4-methylphenyl)sulfonylamino]-N-ethylpropanamide
CID 80708583
2,5-dibromo-N-[2-(dimethylamino)propyl]-4-methylbenzenesulfonamide
CID 80708425

Frequently Asked Questions

What is the IUPAC name of 2-[butan-2-yl-(2,5-dibromo-4-methylphenyl)sulfonylamino]acetic acid?
The IUPAC name of 2-[butan-2-yl-(2,5-dibromo-4-methylphenyl)sulfonylamino]acetic acid (CID 81319438) is 2-[butan-2-yl-(2,5-dibromo-4-methylphenyl)sulfonylamino]acetic acid.
What is the SMILES notation for 2-[butan-2-yl-(2,5-dibromo-4-methylphenyl)sulfonylamino]acetic acid?
The canonical SMILES for 2-[butan-2-yl-(2,5-dibromo-4-methylphenyl)sulfonylamino]acetic acid is CCC(C)N(CC(=O)O)S(=O)(=O)c1cc(Br)c(C)cc1Br.
What is the InChIKey of 2-[butan-2-yl-(2,5-dibromo-4-methylphenyl)sulfonylamino]acetic acid?
The InChIKey is CNAMYPQABMYZRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Br2NO4S/c1-4-9(3)16(7-13(17)18)21(19,20)12-6-10(14)8(2)5-11(12)15/h5-6,9H,4,7H2,1-3H3,(H,17,18).
What are the key properties of 2-[butan-2-yl-(2,5-dibromo-4-methylphenyl)sulfonylamino]acetic acid?
2-[butan-2-yl-(2,5-dibromo-4-methylphenyl)sulfonylamino]acetic acid has a molecular weight of 443.16 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butan-2-yl-(2,5-dibromo-4-methylphenyl)sulfonylamino]acetic acid is sourced from PubChem (CID 81319438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).