N-[3-[benzyl-[[4-[3-(oxolan-2-ylmethoxy)benzoyl]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide;N-[3-[benzyl-[[4-(3-phenylmethoxybenzoyl)phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide

C70H70N4O9S2 — CID 18512066

IUPACN-[3-[benzyl-[[4-[3-(oxolan-2-ylmethoxy)benzoyl]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide;N-[3-[benzyl-[[4-(3-phenylmethoxybenzoyl)phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide
SMILESCc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(C(=O)c2cccc(OCC3CCCO3)c2)cc1.Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(C(=O)c2cccc(OCc3ccccc3)c2)cc1
InChIInChI=1S/C36H34N2O4S.C34H36N2O5S/c1-27-34(37-43(2,40)41)17-10-18-35(27)38(24-28-11-5-3-6-12-28)25-29-19-21-31(22-20-29)36(39)32-15-9-16-33(23-32)42-26-30-13-7-4-8-14-30;1-25-32(35-42(2,38)39)14-7-15-33(25)36(22-26-9-4-3-5-10-26)23-27-16-18-28(19-17-27)34(37)29-11-6-12-30(21-29)41-24-31-13-8-20-40-31/h3-23,37H,24-26H2,1-2H3;3-7,9-12,14-19,21,31,35H,8,13,20,22-24H2,1-2H3
InChIKeyQLULARISWYBWIE-UHFFFAOYSA-N
MW1175.48 g/mol
LogP13.75
Rot. Bonds24

About N-[3-[benzyl-[[4-[3-(oxolan-2-ylmethoxy)benzoyl]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide;N-[3-[benzyl-[[4-(3-phenylmethoxybenzoyl)phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide

N-[3-[benzyl-[[4-[3-(oxolan-2-ylmethoxy)benzoyl]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide;N-[3-[benzyl-[[4-(3-phenylmethoxybenzoyl)phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide (PubChem CID 18512066) has the molecular formula C70H70N4O9S2 and a molecular weight of 1175.48 g/mol. Its IUPAC name is N-[3-[benzyl-[[4-[3-(oxolan-2-ylmethoxy)benzoyl]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide;N-[3-[benzyl-[[4-(3-phenylmethoxybenzoyl)phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[benzyl-[[4-[3-(oxolan-2-ylmethoxy)benzoyl]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide;N-[3-[benzyl-[[4-(3-phenylmethoxybenzoyl)phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide
PubChem CID18512066
Molecular FormulaC70H70N4O9S2
Molecular Weight1175.48 g/mol
Exact Mass1174.46
IUPAC NameN-[3-[benzyl-[[4-[3-(oxolan-2-ylmethoxy)benzoyl]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide;N-[3-[benzyl-[[4-(3-phenylmethoxybenzoyl)phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide
SMILESCc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(C(=O)c2cccc(OCC3CCCO3)c2)cc1.Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(C(=O)c2cccc(OCc3ccccc3)c2)cc1
InChIInChI=1S/C36H34N2O4S.C34H36N2O5S/c1-27-34(37-43(2,40)41)17-10-18-35(27)38(24-28-11-5-3-6-12-28)25-29-19-21-31(22-20-29)36(39)32-15-9-16-33(23-32)42-26-30-13-7-4-8-14-30;1-25-32(35-42(2,38)39)14-7-15-33(25)36(22-26-9-4-3-5-10-26)23-27-16-18-28(19-17-27)34(37)29-11-6-12-30(21-29)41-24-31-13-8-20-40-31/h3-23,37H,24-26H2,1-2H3;3-7,9-12,14-19,21,31,35H,8,13,20,22-24H2,1-2H3
InChIKeyQLULARISWYBWIE-UHFFFAOYSA-N
XLogP13.75
TPSA160.65 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds24
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001175.48
LogP ≤ 513.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze N-[3-[benzyl-[[4-[3-(oxolan-2-ylmethoxy)benzoyl]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide;N-[3-[benzyl-[[4-(3-phenylmethoxybenzoyl)phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide with MolForge

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Related Compounds

N-[3-[benzyl-[[4-[3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzoyl]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide
CID 10232879
N-[3-[benzyl-[[4-(3-cyclobutyloxyphenoxy)phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide
CID 18512348
N-[3-[benzyl-[[4-[3-(pyrrolidin-3-ylmethoxy)phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide
CID 18512283
1-[2-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]ethyl]piperidine-2-carboxylic acid
CID 10304897
1-[3-(oxolan-2-ylmethoxy)phenyl]ethanone
CID 24697722
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-(2-ethylphenyl)-3-[[(2S)-oxolan-2-yl]methoxy]benzamide
CID 30798336
(2S)-2-[[2-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]acetyl]amino]-3-hydroxypropanoic acid
CID 68857947
N-[[4-(dimethylamino)phenyl]methyl]-3-(oxolan-2-ylmethoxy)-N-(oxolan-2-ylmethyl)benzamide
CID 78840852
[3-[[4-(1,3-dioxolan-2-yl)phenyl]methoxy]phenyl]-phenylmethanone
CID 71113242
N-(2-aminophenyl)-3-(oxolan-2-ylmethoxy)benzamide
CID 119421992

Frequently Asked Questions

What is the IUPAC name of N-[3-[benzyl-[[4-[3-(oxolan-2-ylmethoxy)benzoyl]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide;N-[3-[benzyl-[[4-(3-phenylmethoxybenzoyl)phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide?
The IUPAC name of N-[3-[benzyl-[[4-[3-(oxolan-2-ylmethoxy)benzoyl]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide;N-[3-[benzyl-[[4-(3-phenylmethoxybenzoyl)phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide (CID 18512066) is N-[3-[benzyl-[[4-[3-(oxolan-2-ylmethoxy)benzoyl]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide;N-[3-[benzyl-[[4-(3-phenylmethoxybenzoyl)phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[benzyl-[[4-[3-(oxolan-2-ylmethoxy)benzoyl]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide;N-[3-[benzyl-[[4-(3-phenylmethoxybenzoyl)phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide?
The canonical SMILES for N-[3-[benzyl-[[4-[3-(oxolan-2-ylmethoxy)benzoyl]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide;N-[3-[benzyl-[[4-(3-phenylmethoxybenzoyl)phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide is Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(C(=O)c2cccc(OCC3CCCO3)c2)cc1.Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(C(=O)c2cccc(OCc3ccccc3)c2)cc1.
What is the InChIKey of N-[3-[benzyl-[[4-[3-(oxolan-2-ylmethoxy)benzoyl]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide;N-[3-[benzyl-[[4-(3-phenylmethoxybenzoyl)phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide?
The InChIKey is QLULARISWYBWIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34N2O4S.C34H36N2O5S/c1-27-34(37-43(2,40)41)17-10-18-35(27)38(24-28-11-5-3-6-12-28)25-29-19-21-31(22-20-29)36(39)32-15-9-16-33(23-32)42-26-30-13-7-4-8-14-30;1-25-32(35-42(2,38)39)14-7-15-33(25)36(22-26-9-4-3-5-10-26)23-27-16-18-28(19-17-27)34(37)29-11-6-12-30(21-29)41-24-31-13-8-20-40-31/h3-23,37H,24-26H2,1-2H3;3-7,9-12,14-19,21,31,35H,8,13,20,22-24H2,1-2H3.
What are the key properties of N-[3-[benzyl-[[4-[3-(oxolan-2-ylmethoxy)benzoyl]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide;N-[3-[benzyl-[[4-(3-phenylmethoxybenzoyl)phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide?
N-[3-[benzyl-[[4-[3-(oxolan-2-ylmethoxy)benzoyl]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide;N-[3-[benzyl-[[4-(3-phenylmethoxybenzoyl)phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide has a molecular weight of 1175.48 g/mol, XLogP of 13.75, 24 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[benzyl-[[4-[3-(oxolan-2-ylmethoxy)benzoyl]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide;N-[3-[benzyl-[[4-(3-phenylmethoxybenzoyl)phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide is sourced from PubChem (CID 18512066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).