1-[2-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]ethyl]piperidine-2-carboxylic acid

C36H41N3O6S — CID 10304897

IUPAC1-[2-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]ethyl]piperidine-2-carboxylic acid
SMILESCc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Oc2cccc(OCCN3CCCCC3C(=O)O)c2)cc1
InChIInChI=1S/C36H41N3O6S/c1-27-33(37-46(2,42)43)14-9-16-34(27)39(25-28-10-4-3-5-11-28)26-29-17-19-30(20-18-29)45-32-13-8-12-31(24-32)44-23-22-38-21-7-6-15-35(38)36(40)41/h3-5,8-14,16-20,24,35,37H,6-7,15,21-23,25-26H2,1-2H3,(H,40,41)
InChIKeyVLXKTVUVMONOPA-UHFFFAOYSA-N
MW643.81 g/mol
LogP6.68
Rot. Bonds14

About 1-[2-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]ethyl]piperidine-2-carboxylic acid

1-[2-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]ethyl]piperidine-2-carboxylic acid (PubChem CID 10304897) has the molecular formula C36H41N3O6S and a molecular weight of 643.81 g/mol. Its IUPAC name is 1-[2-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]ethyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]ethyl]piperidine-2-carboxylic acid
PubChem CID10304897
Molecular FormulaC36H41N3O6S
Molecular Weight643.81 g/mol
Exact Mass643.27
IUPAC Name1-[2-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]ethyl]piperidine-2-carboxylic acid
SMILESCc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Oc2cccc(OCCN3CCCCC3C(=O)O)c2)cc1
InChIInChI=1S/C36H41N3O6S/c1-27-33(37-46(2,42)43)14-9-16-34(27)39(25-28-10-4-3-5-11-28)26-29-17-19-30(20-18-29)45-32-13-8-12-31(24-32)44-23-22-38-21-7-6-15-35(38)36(40)41/h3-5,8-14,16-20,24,35,37H,6-7,15,21-23,25-26H2,1-2H3,(H,40,41)
InChIKeyVLXKTVUVMONOPA-UHFFFAOYSA-N
XLogP6.68
TPSA108.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.81
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[2-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]ethyl]piperidine-2-carboxylic acid with MolForge

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Related Compounds

N-[3-[benzyl-[[4-(3-cyclobutyloxyphenoxy)phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide
CID 18512348
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
2-[4-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]butanoylamino]acetic acid
CID 18512072
2-[5-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]pentanoylamino]acetic acid
CID 18512228
N-[3-[benzyl-[[4-[3-(pyrrolidin-3-ylmethoxy)phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide
CID 18512283
N-[3-[benzyl-[[4-[3-(2-oxooxolan-3-yl)oxyphenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide
CID 10281523
N-[3-[benzyl-[[4-[4-(methoxymethoxy)phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide
CID 18512043
1-[2-(3-methylphenoxy)ethyl]piperidine-2-carboxylic acid
CID 43441222
(2S)-2-[[2-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]acetyl]amino]-3-methylbutanoic acid
CID 68859400
N-[3-[(3-cyanophenyl)methyl-[[4-[3-(oxolan-3-ylmethoxy)phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide
CID 50914974
3-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]-N-(6-hydroxyhexyl)propanamide
CID 18512319

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]ethyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[2-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]ethyl]piperidine-2-carboxylic acid (CID 10304897) is 1-[2-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]ethyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]ethyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[2-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]ethyl]piperidine-2-carboxylic acid is Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Oc2cccc(OCCN3CCCCC3C(=O)O)c2)cc1.
What is the InChIKey of 1-[2-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]ethyl]piperidine-2-carboxylic acid?
The InChIKey is VLXKTVUVMONOPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N3O6S/c1-27-33(37-46(2,42)43)14-9-16-34(27)39(25-28-10-4-3-5-11-28)26-29-17-19-30(20-18-29)45-32-13-8-12-31(24-32)44-23-22-38-21-7-6-15-35(38)36(40)41/h3-5,8-14,16-20,24,35,37H,6-7,15,21-23,25-26H2,1-2H3,(H,40,41).
What are the key properties of 1-[2-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]ethyl]piperidine-2-carboxylic acid?
1-[2-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]ethyl]piperidine-2-carboxylic acid has a molecular weight of 643.81 g/mol, XLogP of 6.68, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]ethyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 10304897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).