2-[5-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]pentanoylamino]acetic acid

C35H39N3O7S — CID 18512228

IUPAC2-[5-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]pentanoylamino]acetic acid
SMILESCc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Oc2cccc(OCCCCC(=O)NCC(=O)O)c2)cc1
InChIInChI=1S/C35H39N3O7S/c1-26-32(37-46(2,42)43)14-9-15-33(26)38(24-27-10-4-3-5-11-27)25-28-17-19-29(20-18-28)45-31-13-8-12-30(22-31)44-21-7-6-16-34(39)36-23-35(40)41/h3-5,8-15,17-20,22,37H,6-7,16,21,23-25H2,1-2H3,(H,36,39)(H,40,41)
InChIKeyNZWZEBQGUFRCEY-UHFFFAOYSA-N
MW645.78 g/mol
LogP6.12
Rot. Bonds17

About 2-[5-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]pentanoylamino]acetic acid

2-[5-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]pentanoylamino]acetic acid (PubChem CID 18512228) has the molecular formula C35H39N3O7S and a molecular weight of 645.78 g/mol. Its IUPAC name is 2-[5-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]pentanoylamino]acetic acid.

Molecular Properties

Compound Name2-[5-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]pentanoylamino]acetic acid
PubChem CID18512228
Molecular FormulaC35H39N3O7S
Molecular Weight645.78 g/mol
Exact Mass645.25
IUPAC Name2-[5-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]pentanoylamino]acetic acid
SMILESCc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Oc2cccc(OCCCCC(=O)NCC(=O)O)c2)cc1
InChIInChI=1S/C35H39N3O7S/c1-26-32(37-46(2,42)43)14-9-15-33(26)38(24-27-10-4-3-5-11-27)25-28-17-19-29(20-18-28)45-31-13-8-12-30(22-31)44-21-7-6-16-34(39)36-23-35(40)41/h3-5,8-15,17-20,22,37H,6-7,16,21,23-25H2,1-2H3,(H,36,39)(H,40,41)
InChIKeyNZWZEBQGUFRCEY-UHFFFAOYSA-N
XLogP6.12
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.78
LogP ≤ 56.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[5-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]pentanoylamino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]butanoylamino]acetic acid
CID 18512072
N-[3-[benzyl-[[4-[3-(3-bromopropoxy)phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide
CID 18512211
N-[3-[benzyl-[(4-phenoxyphenyl)methyl]amino]-2-methylphenyl]methanesulfonamide
CID 18512392
3-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]-N-(6-hydroxyhexyl)propanamide
CID 18512319
N-[3-[benzyl-[[4-[4-(2-hydrazinyl-2-oxoethoxy)phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide
CID 18512381
N-[3-[benzyl-[[4-(3-cyclobutyloxyphenoxy)phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide
CID 18512348
1-[2-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]ethyl]piperidine-2-carboxylic acid
CID 10304897
N-[3-[benzyl-[[4-[4-(methoxymethoxy)phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide
CID 18512043
(2S)-2-[[2-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]acetyl]amino]-3-hydroxypropanoic acid
CID 68857947
2-[[2-[2-chloro-5-[4-[[N-[(2,4-difluorophenyl)methyl]-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]acetyl]amino]acetic acid
CID 18511978
N-[3-[benzyl-[[4-[3-(pyrrolidin-3-ylmethoxy)phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide
CID 18512283
(2S)-2-[[2-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]acetyl]amino]-3-methylbutanoic acid
CID 68859400

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]pentanoylamino]acetic acid?
The IUPAC name of 2-[5-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]pentanoylamino]acetic acid (CID 18512228) is 2-[5-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]pentanoylamino]acetic acid.
What is the SMILES notation for 2-[5-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]pentanoylamino]acetic acid?
The canonical SMILES for 2-[5-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]pentanoylamino]acetic acid is Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Oc2cccc(OCCCCC(=O)NCC(=O)O)c2)cc1.
What is the InChIKey of 2-[5-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]pentanoylamino]acetic acid?
The InChIKey is NZWZEBQGUFRCEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N3O7S/c1-26-32(37-46(2,42)43)14-9-15-33(26)38(24-27-10-4-3-5-11-27)25-28-17-19-29(20-18-28)45-31-13-8-12-30(22-31)44-21-7-6-16-34(39)36-23-35(40)41/h3-5,8-15,17-20,22,37H,6-7,16,21,23-25H2,1-2H3,(H,36,39)(H,40,41).
What are the key properties of 2-[5-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]pentanoylamino]acetic acid?
2-[5-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]pentanoylamino]acetic acid has a molecular weight of 645.78 g/mol, XLogP of 6.12, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]pentanoylamino]acetic acid is sourced from PubChem (CID 18512228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).