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

C36H41N3O7S — CID 10372181

IUPAC4-[4-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]butanoylamino]butanoic acid
SMILESCc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Oc2cccc(OCCCC(=O)NCCCC(=O)O)c2)cc1
InChIInChI=1S/C36H41N3O7S/c1-27-33(38-47(2,43)44)14-7-15-34(27)39(25-28-10-4-3-5-11-28)26-29-18-20-30(21-19-29)46-32-13-6-12-31(24-32)45-23-9-16-35(40)37-22-8-17-36(41)42/h3-7,10-15,18-21,24,38H,8-9,16-17,22-23,25-26H2,1-2H3,(H,37,40)(H,41,42)
InChIKeyKHLLMEXZTPDMCY-UHFFFAOYSA-N
MW659.80 g/mol
LogP6.51
Rot. Bonds18

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

4-[4-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]butanoylamino]butanoic acid (PubChem CID 10372181) has the molecular formula C36H41N3O7S and a molecular weight of 659.80 g/mol. Its IUPAC name is 4-[4-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]butanoylamino]butanoic acid.

Molecular Properties

Compound Name4-[4-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]butanoylamino]butanoic acid
PubChem CID10372181
Molecular FormulaC36H41N3O7S
Molecular Weight659.80 g/mol
Exact Mass659.27
IUPAC Name4-[4-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]butanoylamino]butanoic acid
SMILESCc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Oc2cccc(OCCCC(=O)NCCCC(=O)O)c2)cc1
InChIInChI=1S/C36H41N3O7S/c1-27-33(38-47(2,43)44)14-7-15-34(27)39(25-28-10-4-3-5-11-28)26-29-18-20-30(21-19-29)46-32-13-6-12-31(24-32)45-23-9-16-35(40)37-22-8-17-36(41)42/h3-7,10-15,18-21,24,38H,8-9,16-17,22-23,25-26H2,1-2H3,(H,37,40)(H,41,42)
InChIKeyKHLLMEXZTPDMCY-UHFFFAOYSA-N
XLogP6.51
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.80
LogP ≤ 56.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

2-{5-[4-({[(2,4-Difluorophenyl)methyl](3-methanesulfonamido-2-methylphenyl)amino}methyl)phenoxy]-2-fluorophenoxy}acetic acid
CID 10210815
N-[3-(benzyl{4-[3-(3-morpholin-4-ylpropoxy)phenoxy]benzyl}amino)-2-methylphenyl]methanesulfonamide
CID 10189211
3-(4-{4-[(benzyl{2-methyl-3-[(methylsulfonyl)amino]phenyl}amino)methyl]phenoxy}phenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]propanamide
CID 10233467
N-[3-((2,4-Difluoro-benzyl)-{4-[3-((2S,4R)-4-hydroxy-6-oxo-tetrahydro-pyran-2-ylmethoxy)-phenoxy]-benzyl}-amino)-2-methyl-phenyl]-methanesulfonamide
CID 10283096
(3R,5S)-6-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]-3,5-dihydroxyhexanoic acid
CID 10484201
N-{2-[3-(4-{[Benzyl-(3-methanesulfonylamino-2-methyl-phenyl)-amino]-methyl}-phenoxy)-phenoxy]-ethyl}-acetamide
CID 18511910
3-(4-{4-[(benzyl{2-methyl-3-[(methylsulfonyl)amino]phenyl}amino)methyl]phenoxy}phenyl)propanoic Acid
CID 18511931
(3-{4-[(benzyl{2-methyl-3-[(methylsulfonyl)amino]phenyl}amino)methyl]phenoxy}phenoxy)acetic Acid
CID 18512030
3-[3-(4-{[Benzyl-(3-methanesulfonylamino-2-methyl-phenyl)-amino]-methyl}-phenoxy)-phenyl]-propionic acid
CID 18512049
4-{2-[3-(4-{[Benzyl-(3-methanesulfonylamino-2-methyl-phenyl)-amino]-methyl}-phenoxy)-phenoxy]-acetylamino}-butyric acid
CID 18512103
4-{4-[4-(4-{[Benzyl-(3-methanesulfonylamino-2-methyl-phenyl)-amino]-methyl}-phenoxy)-phenoxy]-butyrylamino}-butyric acid
CID 18512130
N-[3-(3-{4-[(benzyl{2-methyl-3-[(methylsulfonyl)amino]phenyl}amino)methyl]phenoxy}phenoxy)propyl]acetamide
CID 18512158

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]butanoylamino]butanoic acid?
The IUPAC name of 4-[4-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]butanoylamino]butanoic acid (CID 10372181) is 4-[4-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]butanoylamino]butanoic acid.
What is the SMILES notation for 4-[4-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]butanoylamino]butanoic acid?
The canonical SMILES for 4-[4-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]butanoylamino]butanoic acid is Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Oc2cccc(OCCCC(=O)NCCCC(=O)O)c2)cc1.
What is the InChIKey of 4-[4-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]butanoylamino]butanoic acid?
The InChIKey is KHLLMEXZTPDMCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N3O7S/c1-27-33(38-47(2,43)44)14-7-15-34(27)39(25-28-10-4-3-5-11-28)26-29-18-20-30(21-19-29)46-32-13-6-12-31(24-32)45-23-9-16-35(40)37-22-8-17-36(41)42/h3-7,10-15,18-21,24,38H,8-9,16-17,22-23,25-26H2,1-2H3,(H,37,40)(H,41,42).
What are the key properties of 4-[4-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]butanoylamino]butanoic acid?
4-[4-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]butanoylamino]butanoic acid has a molecular weight of 659.80 g/mol, XLogP of 6.51, 18 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]butanoylamino]butanoic acid is sourced from PubChem (CID 10372181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).