3-[4-[4-[[N-[(2,4-difluorophenyl)methyl]-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]propanoic acid

C31H30F2N2O5S — CID 18512171

IUPAC3-[4-[4-[[N-[(2,4-difluorophenyl)methyl]-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]propanoic acid
SMILESCc1c(NS(C)(=O)=O)cccc1N(Cc1ccc(Oc2ccc(CCC(=O)O)cc2)cc1)Cc1ccc(F)cc1F
InChIInChI=1S/C31H30F2N2O5S/c1-21-29(34-41(2,38)39)4-3-5-30(21)35(20-24-11-12-25(32)18-28(24)33)19-23-8-15-27(16-9-23)40-26-13-6-22(7-14-26)10-17-31(36)37/h3-9,11-16,18,34H,10,17,19-20H2,1-2H3,(H,36,37)
InChIKeyRPMFAHWVBZTSBT-UHFFFAOYSA-N
MW580.65 g/mol
LogP6.66
Rot. Bonds12

About 3-[4-[4-[[N-[(2,4-difluorophenyl)methyl]-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]propanoic acid

3-[4-[4-[[N-[(2,4-difluorophenyl)methyl]-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]propanoic acid (PubChem CID 18512171) has the molecular formula C31H30F2N2O5S and a molecular weight of 580.65 g/mol. Its IUPAC name is 3-[4-[4-[[N-[(2,4-difluorophenyl)methyl]-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[4-[[N-[(2,4-difluorophenyl)methyl]-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]propanoic acid
PubChem CID18512171
Molecular FormulaC31H30F2N2O5S
Molecular Weight580.65 g/mol
Exact Mass580.18
IUPAC Name3-[4-[4-[[N-[(2,4-difluorophenyl)methyl]-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]propanoic acid
SMILESCc1c(NS(C)(=O)=O)cccc1N(Cc1ccc(Oc2ccc(CCC(=O)O)cc2)cc1)Cc1ccc(F)cc1F
InChIInChI=1S/C31H30F2N2O5S/c1-21-29(34-41(2,38)39)4-3-5-30(21)35(20-24-11-12-25(32)18-28(24)33)19-23-8-15-27(16-9-23)40-26-13-6-22(7-14-26)10-17-31(36)37/h3-9,11-16,18,34H,10,17,19-20H2,1-2H3,(H,36,37)
InChIKeyRPMFAHWVBZTSBT-UHFFFAOYSA-N
XLogP6.66
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.65
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[[N-[(2,4-difluorophenyl)methyl]-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]propanoic acid?
The IUPAC name of 3-[4-[4-[[N-[(2,4-difluorophenyl)methyl]-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]propanoic acid (CID 18512171) is 3-[4-[4-[[N-[(2,4-difluorophenyl)methyl]-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[4-[[N-[(2,4-difluorophenyl)methyl]-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[4-[[N-[(2,4-difluorophenyl)methyl]-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]propanoic acid is Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccc(Oc2ccc(CCC(=O)O)cc2)cc1)Cc1ccc(F)cc1F.
What is the InChIKey of 3-[4-[4-[[N-[(2,4-difluorophenyl)methyl]-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]propanoic acid?
The InChIKey is RPMFAHWVBZTSBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F2N2O5S/c1-21-29(34-41(2,38)39)4-3-5-30(21)35(20-24-11-12-25(32)18-28(24)33)19-23-8-15-27(16-9-23)40-26-13-6-22(7-14-26)10-17-31(36)37/h3-9,11-16,18,34H,10,17,19-20H2,1-2H3,(H,36,37).
What are the key properties of 3-[4-[4-[[N-[(2,4-difluorophenyl)methyl]-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]propanoic acid?
3-[4-[4-[[N-[(2,4-difluorophenyl)methyl]-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]propanoic acid has a molecular weight of 580.65 g/mol, XLogP of 6.66, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[[N-[(2,4-difluorophenyl)methyl]-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]propanoic acid is sourced from PubChem (CID 18512171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).