2-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]acetic acid

C30H30N2O6S — CID 11410199

IUPAC2-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]acetic acid
SMILESCc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Oc2ccc(OCC(=O)O)cc2)cc1
InChIInChI=1S/C30H30N2O6S/c1-22-28(31-39(2,35)36)9-6-10-29(22)32(19-23-7-4-3-5-8-23)20-24-11-13-26(14-12-24)38-27-17-15-25(16-18-27)37-21-30(33)34/h3-18,31H,19-21H2,1-2H3,(H,33,34)
InChIKeyAJAOWKDQDBTLKO-UHFFFAOYSA-N
MW546.64 g/mol
LogP5.83
Rot. Bonds12

About 2-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]acetic acid

2-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]acetic acid (PubChem CID 11410199) has the molecular formula C30H30N2O6S and a molecular weight of 546.64 g/mol. Its IUPAC name is 2-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]acetic acid
PubChem CID11410199
Molecular FormulaC30H30N2O6S
Molecular Weight546.64 g/mol
Exact Mass546.18
IUPAC Name2-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]acetic acid
SMILESCc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Oc2ccc(OCC(=O)O)cc2)cc1
InChIInChI=1S/C30H30N2O6S/c1-22-28(31-39(2,35)36)9-6-10-29(22)32(19-23-7-4-3-5-8-23)20-24-11-13-26(14-12-24)38-27-17-15-25(16-18-27)37-21-30(33)34/h3-18,31H,19-21H2,1-2H3,(H,33,34)
InChIKeyAJAOWKDQDBTLKO-UHFFFAOYSA-N
XLogP5.83
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.64
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]acetic acid?
The IUPAC name of 2-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]acetic acid (CID 11410199) is 2-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]acetic acid is Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Oc2ccc(OCC(=O)O)cc2)cc1.
What is the InChIKey of 2-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]acetic acid?
The InChIKey is AJAOWKDQDBTLKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O6S/c1-22-28(31-39(2,35)36)9-6-10-29(22)32(19-23-7-4-3-5-8-23)20-24-11-13-26(14-12-24)38-27-17-15-25(16-18-27)37-21-30(33)34/h3-18,31H,19-21H2,1-2H3,(H,33,34).
What are the key properties of 2-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]acetic acid?
2-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]acetic acid has a molecular weight of 546.64 g/mol, XLogP of 5.83, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]acetic acid is sourced from PubChem (CID 11410199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).