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

C34H37N3O6S — CID 18512366

IUPAC2-[4-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]butanoylamino]acetic acid
SMILESCc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Oc2ccc(CCCC(=O)NCC(=O)O)cc2)cc1
InChIInChI=1S/C34H37N3O6S/c1-25-31(36-44(2,41)42)11-7-12-32(25)37(23-27-8-4-3-5-9-27)24-28-16-20-30(21-17-28)43-29-18-14-26(15-19-29)10-6-13-33(38)35-22-34(39)40/h3-5,7-9,11-12,14-21,36H,6,10,13,22-24H2,1-2H3,(H,35,38)(H,39,40)
InChIKeyQLTXALWODKFLKU-UHFFFAOYSA-N
MW615.75 g/mol
LogP5.89
Rot. Bonds15

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

2-[4-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]butanoylamino]acetic acid (PubChem CID 18512366) has the molecular formula C34H37N3O6S and a molecular weight of 615.75 g/mol. Its IUPAC name is 2-[4-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]butanoylamino]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]butanoylamino]acetic acid
PubChem CID18512366
Molecular FormulaC34H37N3O6S
Molecular Weight615.75 g/mol
Exact Mass615.24
IUPAC Name2-[4-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]butanoylamino]acetic acid
SMILESCc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Oc2ccc(CCCC(=O)NCC(=O)O)cc2)cc1
InChIInChI=1S/C34H37N3O6S/c1-25-31(36-44(2,41)42)11-7-12-32(25)37(23-27-8-4-3-5-9-27)24-28-16-20-30(21-17-28)43-29-18-14-26(15-19-29)10-6-13-33(38)35-22-34(39)40/h3-5,7-9,11-12,14-21,36H,6,10,13,22-24H2,1-2H3,(H,35,38)(H,39,40)
InChIKeyQLTXALWODKFLKU-UHFFFAOYSA-N
XLogP5.89
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.75
LogP ≤ 55.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[4-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]butanoylamino]acetic 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
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-{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
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
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
3-[4-(4-{[(2,4-Difluoro-benzyl)-(3-methanesulfonylamino-2-methyl-phenyl)-amino]-methyl}-phenoxy)-phenyl]-propionic acid
CID 18512171
4-(4-{4-[(benzyl{2-methyl-3-[(methylsulfonyl)amino]phenyl}amino)methyl]phenoxy}phenyl)butanoic Acid
CID 18512213

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]butanoylamino]acetic acid?
The IUPAC name of 2-[4-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]butanoylamino]acetic acid (CID 18512366) is 2-[4-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]butanoylamino]acetic acid.
What is the SMILES notation for 2-[4-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]butanoylamino]acetic acid?
The canonical SMILES for 2-[4-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]butanoylamino]acetic acid is Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Oc2ccc(CCCC(=O)NCC(=O)O)cc2)cc1.
What is the InChIKey of 2-[4-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]butanoylamino]acetic acid?
The InChIKey is QLTXALWODKFLKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N3O6S/c1-25-31(36-44(2,41)42)11-7-12-32(25)37(23-27-8-4-3-5-9-27)24-28-16-20-30(21-17-28)43-29-18-14-26(15-19-29)10-6-13-33(38)35-22-34(39)40/h3-5,7-9,11-12,14-21,36H,6,10,13,22-24H2,1-2H3,(H,35,38)(H,39,40).
What are the key properties of 2-[4-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]butanoylamino]acetic acid?
2-[4-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]butanoylamino]acetic acid has a molecular weight of 615.75 g/mol, XLogP of 5.89, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]butanoylamino]acetic acid is sourced from PubChem (CID 18512366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).