(2S)-2-[2-bromo-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C15H22BrNO5S — CID 118563196

IUPAC(2S)-2-[2-bromo-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc(NS(C)(=O)=O)c(C)c([C@H](OC(C)(C)C)C(=O)O)c1Br
InChIInChI=1S/C15H22BrNO5S/c1-8-7-10(17-23(6,20)21)9(2)11(12(8)16)13(14(18)19)22-15(3,4)5/h7,13,17H,1-6H3,(H,18,19)/t13-/m0/s1
InChIKeyUNMVJGHHDOSNLU-ZDUSSCGKSA-N
MW408.31 g/mol
LogP3.38
Rot. Bonds5

About (2S)-2-[2-bromo-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[2-bromo-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 118563196) has the molecular formula C15H22BrNO5S and a molecular weight of 408.31 g/mol. Its IUPAC name is (2S)-2-[2-bromo-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[2-bromo-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID118563196
Molecular FormulaC15H22BrNO5S
Molecular Weight408.31 g/mol
Exact Mass407.04
IUPAC Name(2S)-2-[2-bromo-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc(NS(C)(=O)=O)c(C)c([C@H](OC(C)(C)C)C(=O)O)c1Br
InChIInChI=1S/C15H22BrNO5S/c1-8-7-10(17-23(6,20)21)9(2)11(12(8)16)13(14(18)19)22-15(3,4)5/h7,13,17H,1-6H3,(H,18,19)/t13-/m0/s1
InChIKeyUNMVJGHHDOSNLU-ZDUSSCGKSA-N
XLogP3.38
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.31
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

CID 90377381
CID 90377381
CID 90380254
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CID 90380266
CID 90380266
CID 90380280
CID 90380280
CID 118563096
CID 118563096
CID 118563140
CID 118563140
CID 118563197
CID 118563197
CID 118563198
CID 118563198
CID 118563237
CID 118563237
CID 118583811
CID 118583811
CID 118584022
CID 118584022
CID 118587211
CID 118587211

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-bromo-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[2-bromo-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 118563196) is (2S)-2-[2-bromo-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[2-bromo-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[2-bromo-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc(NS(C)(=O)=O)c(C)c([C@H](OC(C)(C)C)C(=O)O)c1Br.
What is the InChIKey of (2S)-2-[2-bromo-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is UNMVJGHHDOSNLU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H22BrNO5S/c1-8-7-10(17-23(6,20)21)9(2)11(12(8)16)13(14(18)19)22-15(3,4)5/h7,13,17H,1-6H3,(H,18,19)/t13-/m0/s1.
What are the key properties of (2S)-2-[2-bromo-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[2-bromo-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 408.31 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-bromo-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 118563196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).