methyl 3-[4-[4-[[N-[(4-fluorophenyl)methyl]-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]propanoate

C32H33FN2O5S — CID 18511905

IUPACmethyl 3-[4-[4-[[N-[(4-fluorophenyl)methyl]-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(Oc2ccc(CN(Cc3ccc(F)cc3)c3cccc(NS(C)(=O)=O)c3C)cc2)cc1
InChIInChI=1S/C32H33FN2O5S/c1-23-30(34-41(3,37)38)5-4-6-31(23)35(21-25-7-14-27(33)15-8-25)22-26-11-18-29(19-12-26)40-28-16-9-24(10-17-28)13-20-32(36)39-2/h4-12,14-19,34H,13,20-22H2,1-3H3
InChIKeyPSIGKQPUQFMXLR-UHFFFAOYSA-N
MW576.69 g/mol
LogP6.61
Rot. Bonds12

About methyl 3-[4-[4-[[N-[(4-fluorophenyl)methyl]-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]propanoate

methyl 3-[4-[4-[[N-[(4-fluorophenyl)methyl]-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]propanoate (PubChem CID 18511905) has the molecular formula C32H33FN2O5S and a molecular weight of 576.69 g/mol. Its IUPAC name is methyl 3-[4-[4-[[N-[(4-fluorophenyl)methyl]-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[4-[[N-[(4-fluorophenyl)methyl]-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]propanoate
PubChem CID18511905
Molecular FormulaC32H33FN2O5S
Molecular Weight576.69 g/mol
Exact Mass576.21
IUPAC Namemethyl 3-[4-[4-[[N-[(4-fluorophenyl)methyl]-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(Oc2ccc(CN(Cc3ccc(F)cc3)c3cccc(NS(C)(=O)=O)c3C)cc2)cc1
InChIInChI=1S/C32H33FN2O5S/c1-23-30(34-41(3,37)38)5-4-6-31(23)35(21-25-7-14-27(33)15-8-25)22-26-11-18-29(19-12-26)40-28-16-9-24(10-17-28)13-20-32(36)39-2/h4-12,14-19,34H,13,20-22H2,1-3H3
InChIKeyPSIGKQPUQFMXLR-UHFFFAOYSA-N
XLogP6.61
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.69
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[4-[[N-[(4-fluorophenyl)methyl]-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]propanoate?
The IUPAC name of methyl 3-[4-[4-[[N-[(4-fluorophenyl)methyl]-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]propanoate (CID 18511905) is methyl 3-[4-[4-[[N-[(4-fluorophenyl)methyl]-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-[4-[[N-[(4-fluorophenyl)methyl]-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]propanoate?
The canonical SMILES for methyl 3-[4-[4-[[N-[(4-fluorophenyl)methyl]-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]propanoate is COC(=O)CCc1ccc(Oc2ccc(CN(Cc3ccc(F)cc3)c3cccc(NS(C)(=O)=O)c3C)cc2)cc1.
What is the InChIKey of methyl 3-[4-[4-[[N-[(4-fluorophenyl)methyl]-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]propanoate?
The InChIKey is PSIGKQPUQFMXLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN2O5S/c1-23-30(34-41(3,37)38)5-4-6-31(23)35(21-25-7-14-27(33)15-8-25)22-26-11-18-29(19-12-26)40-28-16-9-24(10-17-28)13-20-32(36)39-2/h4-12,14-19,34H,13,20-22H2,1-3H3.
What are the key properties of methyl 3-[4-[4-[[N-[(4-fluorophenyl)methyl]-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]propanoate?
methyl 3-[4-[4-[[N-[(4-fluorophenyl)methyl]-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]propanoate has a molecular weight of 576.69 g/mol, XLogP of 6.61, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[4-[[N-[(4-fluorophenyl)methyl]-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]propanoate is sourced from PubChem (CID 18511905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).