3-[(5-bromo-2-methoxy-4-methylphenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid

C12H16BrNO6S — CID 122071454

IUPAC3-[(5-bromo-2-methoxy-4-methylphenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid
SMILESCOc1cc(C)c(Br)cc1S(=O)(=O)NCC(C)(O)C(=O)O
InChIInChI=1S/C12H16BrNO6S/c1-7-4-9(20-3)10(5-8(7)13)21(18,19)14-6-12(2,17)11(15)16/h4-5,14,17H,6H2,1-3H3,(H,15,16)
InChIKeyVCNSROWDTMQQPI-UHFFFAOYSA-N
MW382.23 g/mol
LogP0.88
Rot. Bonds6

About 3-[(5-bromo-2-methoxy-4-methylphenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid

3-[(5-bromo-2-methoxy-4-methylphenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid (PubChem CID 122071454) has the molecular formula C12H16BrNO6S and a molecular weight of 382.23 g/mol. Its IUPAC name is 3-[(5-bromo-2-methoxy-4-methylphenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(5-bromo-2-methoxy-4-methylphenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid
PubChem CID122071454
Molecular FormulaC12H16BrNO6S
Molecular Weight382.23 g/mol
Exact Mass380.99
IUPAC Name3-[(5-bromo-2-methoxy-4-methylphenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid
SMILESCOc1cc(C)c(Br)cc1S(=O)(=O)NCC(C)(O)C(=O)O
InChIInChI=1S/C12H16BrNO6S/c1-7-4-9(20-3)10(5-8(7)13)21(18,19)14-6-12(2,17)11(15)16/h4-5,14,17H,6H2,1-3H3,(H,15,16)
InChIKeyVCNSROWDTMQQPI-UHFFFAOYSA-N
XLogP0.88
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.23
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-amino-2-methylpropyl)-5-bromo-2-methoxy-4-methylbenzenesulfonamide;hydrochloride
CID 119988082
5-bromo-N-ethyl-2-methoxy-4-methylbenzenesulfonamide
CID 9267366
3-[(4-bromo-3-methoxyphenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid
CID 122071466
3-[(2-bromo-5-methoxyphenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid
CID 122071461
5-bromo-N-[(2S)-2-hydroxypropyl]-2-methoxy-4-methylbenzenesulfonamide
CID 27262155
3-[(5-amino-2-methoxy-4-methylphenyl)sulfonylamino]-2,2-dimethylpropanamide
CID 106274875
N-(4-aminobutyl)-5-bromo-2-methoxy-4-methylbenzenesulfonamide;hydrochloride
CID 120583356
3-[(2,5-difluoro-4-methylphenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid
CID 122071452
3-[(3-bromo-5-methylphenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid
CID 122071519
5-bromo-2-methoxy-4-methyl-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride
CID 120715849
N-(3-aminobutyl)-5-bromo-2-methoxy-4-methylbenzenesulfonamide
CID 119972422
5-amino-N-(2,2-dimethylpropyl)-2-methoxy-4-methylbenzenesulfonamide
CID 79973629

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-methoxy-4-methylphenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid?
The IUPAC name of 3-[(5-bromo-2-methoxy-4-methylphenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid (CID 122071454) is 3-[(5-bromo-2-methoxy-4-methylphenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for 3-[(5-bromo-2-methoxy-4-methylphenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid?
The canonical SMILES for 3-[(5-bromo-2-methoxy-4-methylphenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid is COc1cc(C)c(Br)cc1S(=O)(=O)NCC(C)(O)C(=O)O.
What is the InChIKey of 3-[(5-bromo-2-methoxy-4-methylphenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid?
The InChIKey is VCNSROWDTMQQPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO6S/c1-7-4-9(20-3)10(5-8(7)13)21(18,19)14-6-12(2,17)11(15)16/h4-5,14,17H,6H2,1-3H3,(H,15,16).
What are the key properties of 3-[(5-bromo-2-methoxy-4-methylphenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid?
3-[(5-bromo-2-methoxy-4-methylphenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid has a molecular weight of 382.23 g/mol, XLogP of 0.88, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-methoxy-4-methylphenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 122071454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).