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

C32H34N2O6S — CID 18512168

IUPAC4-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]butanoic acid
SMILESCc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Oc2cccc(OCCCC(=O)O)c2)cc1
InChIInChI=1S/C32H34N2O6S/c1-24-30(33-41(2,37)38)13-7-14-31(24)34(22-25-9-4-3-5-10-25)23-26-16-18-27(19-17-26)40-29-12-6-11-28(21-29)39-20-8-15-32(35)36/h3-7,9-14,16-19,21,33H,8,15,20,22-23H2,1-2H3,(H,35,36)
InChIKeyOPFLNMACCBQBDJ-UHFFFAOYSA-N
MW574.70 g/mol
LogP6.61
Rot. Bonds14

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

4-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]butanoic acid (PubChem CID 18512168) has the molecular formula C32H34N2O6S and a molecular weight of 574.70 g/mol. Its IUPAC name is 4-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]butanoic acid
PubChem CID18512168
Molecular FormulaC32H34N2O6S
Molecular Weight574.70 g/mol
Exact Mass574.21
IUPAC Name4-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]butanoic acid
SMILESCc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Oc2cccc(OCCCC(=O)O)c2)cc1
InChIInChI=1S/C32H34N2O6S/c1-24-30(33-41(2,37)38)13-7-14-31(24)34(22-25-9-4-3-5-10-25)23-26-16-18-27(19-17-26)40-29-12-6-11-28(21-29)39-20-8-15-32(35)36/h3-7,9-14,16-19,21,33H,8,15,20,22-23H2,1-2H3,(H,35,36)
InChIKeyOPFLNMACCBQBDJ-UHFFFAOYSA-N
XLogP6.61
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.70
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]butanoic acid?
The IUPAC name of 4-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]butanoic acid (CID 18512168) is 4-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]butanoic acid.
What is the SMILES notation for 4-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]butanoic acid?
The canonical SMILES for 4-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]butanoic acid is Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Oc2cccc(OCCCC(=O)O)c2)cc1.
What is the InChIKey of 4-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]butanoic acid?
The InChIKey is OPFLNMACCBQBDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N2O6S/c1-24-30(33-41(2,37)38)13-7-14-31(24)34(22-25-9-4-3-5-10-25)23-26-16-18-27(19-17-26)40-29-12-6-11-28(21-29)39-20-8-15-32(35)36/h3-7,9-14,16-19,21,33H,8,15,20,22-23H2,1-2H3,(H,35,36).
What are the key properties of 4-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]butanoic acid?
4-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]butanoic acid has a molecular weight of 574.70 g/mol, XLogP of 6.61, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]butanoic acid is sourced from PubChem (CID 18512168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).