2-[2-bromo-5-[4-[[N-[(2,4-difluorophenyl)methyl]-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]acetic acid

C30H27BrF2N2O6S — CID 11273833

IUPAC2-[2-bromo-5-[4-[[N-[(2,4-difluorophenyl)methyl]-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]acetic acid
SMILESCc1c(NS(C)(=O)=O)cccc1N(Cc1ccc(Oc2ccc(Br)c(OCC(=O)O)c2)cc1)Cc1ccc(F)cc1F
InChIInChI=1S/C30H27BrF2N2O6S/c1-19-27(34-42(2,38)39)4-3-5-28(19)35(17-21-8-9-22(32)14-26(21)33)16-20-6-10-23(11-7-20)41-24-12-13-25(31)29(15-24)40-18-30(36)37/h3-15,34H,16-18H2,1-2H3,(H,36,37)
InChIKeyCFZKPYJJGYQRFD-UHFFFAOYSA-N
MW661.52 g/mol
LogP6.87
Rot. Bonds12

About 2-[2-bromo-5-[4-[[N-[(2,4-difluorophenyl)methyl]-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]acetic acid

2-[2-bromo-5-[4-[[N-[(2,4-difluorophenyl)methyl]-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]acetic acid (PubChem CID 11273833) has the molecular formula C30H27BrF2N2O6S and a molecular weight of 661.52 g/mol. Its IUPAC name is 2-[2-bromo-5-[4-[[N-[(2,4-difluorophenyl)methyl]-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-bromo-5-[4-[[N-[(2,4-difluorophenyl)methyl]-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]acetic acid
PubChem CID11273833
Molecular FormulaC30H27BrF2N2O6S
Molecular Weight661.52 g/mol
Exact Mass660.07
IUPAC Name2-[2-bromo-5-[4-[[N-[(2,4-difluorophenyl)methyl]-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]acetic acid
SMILESCc1c(NS(C)(=O)=O)cccc1N(Cc1ccc(Oc2ccc(Br)c(OCC(=O)O)c2)cc1)Cc1ccc(F)cc1F
InChIInChI=1S/C30H27BrF2N2O6S/c1-19-27(34-42(2,38)39)4-3-5-28(19)35(17-21-8-9-22(32)14-26(21)33)16-20-6-10-23(11-7-20)41-24-12-13-25(31)29(15-24)40-18-30(36)37/h3-15,34H,16-18H2,1-2H3,(H,36,37)
InChIKeyCFZKPYJJGYQRFD-UHFFFAOYSA-N
XLogP6.87
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.52
LogP ≤ 56.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-5-[4-[[N-[(2,4-difluorophenyl)methyl]-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]acetic acid?
The IUPAC name of 2-[2-bromo-5-[4-[[N-[(2,4-difluorophenyl)methyl]-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]acetic acid (CID 11273833) is 2-[2-bromo-5-[4-[[N-[(2,4-difluorophenyl)methyl]-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-bromo-5-[4-[[N-[(2,4-difluorophenyl)methyl]-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]acetic acid?
The canonical SMILES for 2-[2-bromo-5-[4-[[N-[(2,4-difluorophenyl)methyl]-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]acetic acid is Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccc(Oc2ccc(Br)c(OCC(=O)O)c2)cc1)Cc1ccc(F)cc1F.
What is the InChIKey of 2-[2-bromo-5-[4-[[N-[(2,4-difluorophenyl)methyl]-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]acetic acid?
The InChIKey is CFZKPYJJGYQRFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27BrF2N2O6S/c1-19-27(34-42(2,38)39)4-3-5-28(19)35(17-21-8-9-22(32)14-26(21)33)16-20-6-10-23(11-7-20)41-24-12-13-25(31)29(15-24)40-18-30(36)37/h3-15,34H,16-18H2,1-2H3,(H,36,37).
What are the key properties of 2-[2-bromo-5-[4-[[N-[(2,4-difluorophenyl)methyl]-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]acetic acid?
2-[2-bromo-5-[4-[[N-[(2,4-difluorophenyl)methyl]-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]acetic acid has a molecular weight of 661.52 g/mol, XLogP of 6.87, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-5-[4-[[N-[(2,4-difluorophenyl)methyl]-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]acetic acid is sourced from PubChem (CID 11273833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).