butyl (2S)-2-[4-bromo-3-(methanesulfonamido)-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate

C26H36BrNO5S — CID 118587211

IUPACbutyl (2S)-2-[4-bromo-3-(methanesulfonamido)-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCCCCOC(=O)[C@@H](OC(C)(C)C)c1c(C)c(NS(C)(=O)=O)c(Br)c(C)c1-c1ccc(C)cc1
InChIInChI=1S/C26H36BrNO5S/c1-9-10-15-32-25(29)24(33-26(5,6)7)21-18(4)23(28-34(8,30)31)22(27)17(3)20(21)19-13-11-16(2)12-14-19/h11-14,24,28H,9-10,15H2,1-8H3/t24-/m0/s1
InChIKeyVFOXQQRBTVZOQD-DEOSSOPVSA-N
MW554.55 g/mol
LogP6.61
Rot. Bonds9

About butyl (2S)-2-[4-bromo-3-(methanesulfonamido)-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate

butyl (2S)-2-[4-bromo-3-(methanesulfonamido)-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 118587211) has the molecular formula C26H36BrNO5S and a molecular weight of 554.55 g/mol. Its IUPAC name is butyl (2S)-2-[4-bromo-3-(methanesulfonamido)-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Namebutyl (2S)-2-[4-bromo-3-(methanesulfonamido)-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID118587211
Molecular FormulaC26H36BrNO5S
Molecular Weight554.55 g/mol
Exact Mass553.15
IUPAC Namebutyl (2S)-2-[4-bromo-3-(methanesulfonamido)-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCCCCOC(=O)[C@@H](OC(C)(C)C)c1c(C)c(NS(C)(=O)=O)c(Br)c(C)c1-c1ccc(C)cc1
InChIInChI=1S/C26H36BrNO5S/c1-9-10-15-32-25(29)24(33-26(5,6)7)21-18(4)23(28-34(8,30)31)22(27)17(3)20(21)19-13-11-16(2)12-14-19/h11-14,24,28H,9-10,15H2,1-8H3/t24-/m0/s1
InChIKeyVFOXQQRBTVZOQD-DEOSSOPVSA-N
XLogP6.61
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.55
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl (2S)-2-[4-bromo-3-(methanesulfonamido)-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The IUPAC name of butyl (2S)-2-[4-bromo-3-(methanesulfonamido)-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 118587211) is butyl (2S)-2-[4-bromo-3-(methanesulfonamido)-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate.
What is the SMILES notation for butyl (2S)-2-[4-bromo-3-(methanesulfonamido)-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The canonical SMILES for butyl (2S)-2-[4-bromo-3-(methanesulfonamido)-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate is CCCCOC(=O)[C@@H](OC(C)(C)C)c1c(C)c(NS(C)(=O)=O)c(Br)c(C)c1-c1ccc(C)cc1.
What is the InChIKey of butyl (2S)-2-[4-bromo-3-(methanesulfonamido)-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is VFOXQQRBTVZOQD-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H36BrNO5S/c1-9-10-15-32-25(29)24(33-26(5,6)7)21-18(4)23(28-34(8,30)31)22(27)17(3)20(21)19-13-11-16(2)12-14-19/h11-14,24,28H,9-10,15H2,1-8H3/t24-/m0/s1.
What are the key properties of butyl (2S)-2-[4-bromo-3-(methanesulfonamido)-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
butyl (2S)-2-[4-bromo-3-(methanesulfonamido)-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 554.55 g/mol, XLogP of 6.61, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S)-2-[4-bromo-3-(methanesulfonamido)-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 118587211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).