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

C36H41N3O7S — CID 18512130

IUPAC4-[4-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]butanoylamino]butanoic acid
SMILESCc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Oc2ccc(OCCCC(=O)NCCCC(=O)O)cc2)cc1
InChIInChI=1S/C36H41N3O7S/c1-27-33(38-47(2,43)44)11-6-12-34(27)39(25-28-9-4-3-5-10-28)26-29-15-17-31(18-16-29)46-32-21-19-30(20-22-32)45-24-8-13-35(40)37-23-7-14-36(41)42/h3-6,9-12,15-22,38H,7-8,13-14,23-26H2,1-2H3,(H,37,40)(H,41,42)
InChIKeyVSWBGZDLESBXKT-UHFFFAOYSA-N
MW659.80 g/mol
LogP6.51
Rot. Bonds18

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

4-[4-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]butanoylamino]butanoic acid (PubChem CID 18512130) has the molecular formula C36H41N3O7S and a molecular weight of 659.80 g/mol. Its IUPAC name is 4-[4-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]butanoylamino]butanoic acid.

Molecular Properties

Compound Name4-[4-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]butanoylamino]butanoic acid
PubChem CID18512130
Molecular FormulaC36H41N3O7S
Molecular Weight659.80 g/mol
Exact Mass659.27
IUPAC Name4-[4-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]butanoylamino]butanoic acid
SMILESCc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Oc2ccc(OCCCC(=O)NCCCC(=O)O)cc2)cc1
InChIInChI=1S/C36H41N3O7S/c1-27-33(38-47(2,43)44)11-6-12-34(27)39(25-28-9-4-3-5-10-28)26-29-15-17-31(18-16-29)46-32-21-19-30(20-22-32)45-24-8-13-35(40)37-23-7-14-36(41)42/h3-6,9-12,15-22,38H,7-8,13-14,23-26H2,1-2H3,(H,37,40)(H,41,42)
InChIKeyVSWBGZDLESBXKT-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-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]butanoylamino]butanoic acid with MolForge

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Related Compounds

4-{4-[3-(4-{[Benzyl(3-methanesulfonamido-2-methylphenyl)amino]methyl}phenoxy)phenoxy]butanamido}butanoic acid
CID 10372181
(4-(4-((Benzyl(2-methyl-3-((methylsulfonyl)amino)phenyl)amino)methyl)phenoxy)phenoxy)acetic acid
CID 11410199
N-[3-(Benzyl-{4-[4-((1R,3S)-4-hydroxy-6-oxo-tetrahydro-pyran-2-ylmethoxy)-phenoxy]-benzyl}-amino)-2-methyl-phenyl]-methanesulfonamide
CID 10167930
3-(4-{4-[(benzyl{2-methyl-3-[(methylsulfonyl)amino]phenyl}amino)methyl]phenoxy}phenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]propanamide
CID 10233467
(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-[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
N-[3-(3-{4-[(benzyl{2-methyl-3-[(methylsulfonyl)amino]phenyl}amino)methyl]phenoxy}phenoxy)propyl]acetamide
CID 18512158
4-{[4-(4-{4-[(benzyl{2-methyl-3-[(methylsulfonyl)amino]phenyl}amino)methyl]phenoxyl}phenyl)butanoyl]amino}butanoic Acid
CID 18512162
4-(3-{4-[(benzyl{2-methyl-3-[(methylsulfonyl)amino]phenyl}amino)methyl]phenoxy}phenoxy)butanoic Acid
CID 18512168

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]butanoylamino]butanoic acid?
The IUPAC name of 4-[4-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]butanoylamino]butanoic acid (CID 18512130) is 4-[4-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]butanoylamino]butanoic acid.
What is the SMILES notation for 4-[4-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]butanoylamino]butanoic acid?
The canonical SMILES for 4-[4-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]butanoylamino]butanoic acid is Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Oc2ccc(OCCCC(=O)NCCCC(=O)O)cc2)cc1.
What is the InChIKey of 4-[4-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]butanoylamino]butanoic acid?
The InChIKey is VSWBGZDLESBXKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N3O7S/c1-27-33(38-47(2,43)44)11-6-12-34(27)39(25-28-9-4-3-5-10-28)26-29-15-17-31(18-16-29)46-32-21-19-30(20-22-32)45-24-8-13-35(40)37-23-7-14-36(41)42/h3-6,9-12,15-22,38H,7-8,13-14,23-26H2,1-2H3,(H,37,40)(H,41,42).
What are the key properties of 4-[4-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]butanoylamino]butanoic acid?
4-[4-[4-[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-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]butanoylamino]butanoic acid is sourced from PubChem (CID 18512130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).