methyl (2S)-2-[2-bromo-4-(4-chloro-3-methylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate

C23H29BrClNO5S — CID 90380280

IUPACmethyl (2S)-2-[2-bromo-4-(4-chloro-3-methylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCOC(=O)[C@@H](OC(C)(C)C)c1c(C)c(NS(C)(=O)=O)c(-c2ccc(Cl)c(C)c2)c(C)c1Br
InChIInChI=1S/C23H29BrClNO5S/c1-12-11-15(9-10-16(12)25)17-13(2)19(24)18(14(3)20(17)26-32(8,28)29)21(22(27)30-7)31-23(4,5)6/h9-11,21,26H,1-8H3/t21-/m0/s1
InChIKeyIGUHUPHIHZCNFF-NRFANRHFSA-N
MW546.91 g/mol
LogP6.10
Rot. Bonds6

About methyl (2S)-2-[2-bromo-4-(4-chloro-3-methylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate

methyl (2S)-2-[2-bromo-4-(4-chloro-3-methylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 90380280) has the molecular formula C23H29BrClNO5S and a molecular weight of 546.91 g/mol. Its IUPAC name is methyl (2S)-2-[2-bromo-4-(4-chloro-3-methylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-[2-bromo-4-(4-chloro-3-methylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID90380280
Molecular FormulaC23H29BrClNO5S
Molecular Weight546.91 g/mol
Exact Mass545.06
IUPAC Namemethyl (2S)-2-[2-bromo-4-(4-chloro-3-methylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCOC(=O)[C@@H](OC(C)(C)C)c1c(C)c(NS(C)(=O)=O)c(-c2ccc(Cl)c(C)c2)c(C)c1Br
InChIInChI=1S/C23H29BrClNO5S/c1-12-11-15(9-10-16(12)25)17-13(2)19(24)18(14(3)20(17)26-32(8,28)29)21(22(27)30-7)31-23(4,5)6/h9-11,21,26H,1-8H3/t21-/m0/s1
InChIKeyIGUHUPHIHZCNFF-NRFANRHFSA-N
XLogP6.10
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.91
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[2-bromo-4-(4-chloro-3-methylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The IUPAC name of methyl (2S)-2-[2-bromo-4-(4-chloro-3-methylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 90380280) is methyl (2S)-2-[2-bromo-4-(4-chloro-3-methylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate.
What is the SMILES notation for methyl (2S)-2-[2-bromo-4-(4-chloro-3-methylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The canonical SMILES for methyl (2S)-2-[2-bromo-4-(4-chloro-3-methylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate is COC(=O)[C@@H](OC(C)(C)C)c1c(C)c(NS(C)(=O)=O)c(-c2ccc(Cl)c(C)c2)c(C)c1Br.
What is the InChIKey of methyl (2S)-2-[2-bromo-4-(4-chloro-3-methylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is IGUHUPHIHZCNFF-NRFANRHFSA-N. The full InChI is InChI=1S/C23H29BrClNO5S/c1-12-11-15(9-10-16(12)25)17-13(2)19(24)18(14(3)20(17)26-32(8,28)29)21(22(27)30-7)31-23(4,5)6/h9-11,21,26H,1-8H3/t21-/m0/s1.
What are the key properties of methyl (2S)-2-[2-bromo-4-(4-chloro-3-methylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
methyl (2S)-2-[2-bromo-4-(4-chloro-3-methylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 546.91 g/mol, XLogP of 6.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[2-bromo-4-(4-chloro-3-methylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 90380280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).