2-[(5-bromo-2-methoxyphenyl)sulfonyl-methylamino]-2-methylpropanoic acid

C12H16BrNO5S — CID 62818536

IUPAC2-[(5-bromo-2-methoxyphenyl)sulfonyl-methylamino]-2-methylpropanoic acid
SMILESCOc1ccc(Br)cc1S(=O)(=O)N(C)C(C)(C)C(=O)O
InChIInChI=1S/C12H16BrNO5S/c1-12(2,11(15)16)14(3)20(17,18)10-7-8(13)5-6-9(10)19-4/h5-7H,1-4H3,(H,15,16)
InChIKeyRYDJHBBNRRDEOU-UHFFFAOYSA-N
MW366.23 g/mol
LogP1.94
Rot. Bonds5

About 2-[(5-bromo-2-methoxyphenyl)sulfonyl-methylamino]-2-methylpropanoic acid

2-[(5-bromo-2-methoxyphenyl)sulfonyl-methylamino]-2-methylpropanoic acid (PubChem CID 62818536) has the molecular formula C12H16BrNO5S and a molecular weight of 366.23 g/mol. Its IUPAC name is 2-[(5-bromo-2-methoxyphenyl)sulfonyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(5-bromo-2-methoxyphenyl)sulfonyl-methylamino]-2-methylpropanoic acid
PubChem CID62818536
Molecular FormulaC12H16BrNO5S
Molecular Weight366.23 g/mol
Exact Mass364.99
IUPAC Name2-[(5-bromo-2-methoxyphenyl)sulfonyl-methylamino]-2-methylpropanoic acid
SMILESCOc1ccc(Br)cc1S(=O)(=O)N(C)C(C)(C)C(=O)O
InChIInChI=1S/C12H16BrNO5S/c1-12(2,11(15)16)14(3)20(17,18)10-7-8(13)5-6-9(10)19-4/h5-7H,1-4H3,(H,15,16)
InChIKeyRYDJHBBNRRDEOU-UHFFFAOYSA-N
XLogP1.94
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.23
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-bromo-4-methoxyphenyl)sulfonyl-methylamino]-2-methylpropanoic acid
CID 62819415
2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-2-methylpropanoic acid
CID 62817824
5-bromo-N-(2-hydroxyethyl)-2-methoxy-N-methylbenzenesulfonamide
CID 15590963
2-[(5-bromo-2-methoxyphenyl)sulfonyl-propan-2-ylamino]acetic acid
CID 60829123
5-bromo-2-methoxy-N-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide
CID 113356114
2-[(5-bromo-2-methoxyphenyl)sulfonyl-cyclopropylamino]acetic acid
CID 60827550
5-bromo-2-methoxy-N,N-dipropylbenzenesulfonamide
CID 7749525
5-bromo-N-(2-hydroxycyclohexyl)-2-methoxy-N-methylbenzenesulfonamide
CID 102635646
2-[(2-fluoro-6-methoxyphenyl)sulfonyl-methylamino]-2-methylpropanoic acid
CID 71246381
5-bromo-2-methoxy-N-methyl-N-(oxolan-3-yl)benzenesulfonamide
CID 78947897
5-benzoyl-2-methoxy-N,N-dimethylbenzenesulfonamide
CID 15922038
3-(5-bromo-2-methoxy-N-methylanilino)-2,2-dimethyl-3-oxopropanoic acid
CID 115163982

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-methoxyphenyl)sulfonyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[(5-bromo-2-methoxyphenyl)sulfonyl-methylamino]-2-methylpropanoic acid (CID 62818536) is 2-[(5-bromo-2-methoxyphenyl)sulfonyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(5-bromo-2-methoxyphenyl)sulfonyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[(5-bromo-2-methoxyphenyl)sulfonyl-methylamino]-2-methylpropanoic acid is COc1ccc(Br)cc1S(=O)(=O)N(C)C(C)(C)C(=O)O.
What is the InChIKey of 2-[(5-bromo-2-methoxyphenyl)sulfonyl-methylamino]-2-methylpropanoic acid?
The InChIKey is RYDJHBBNRRDEOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO5S/c1-12(2,11(15)16)14(3)20(17,18)10-7-8(13)5-6-9(10)19-4/h5-7H,1-4H3,(H,15,16).
What are the key properties of 2-[(5-bromo-2-methoxyphenyl)sulfonyl-methylamino]-2-methylpropanoic acid?
2-[(5-bromo-2-methoxyphenyl)sulfonyl-methylamino]-2-methylpropanoic acid has a molecular weight of 366.23 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-methoxyphenyl)sulfonyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 62818536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).