N-[3-[(3-cyanophenyl)methyl-[[4-[3-(oxolan-3-ylmethoxy)phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide

C34H35N3O5S — CID 50914974

IUPACN-[3-[(3-cyanophenyl)methyl-[[4-[3-(oxolan-3-ylmethoxy)phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide
SMILESCc1c(NS(C)(=O)=O)cccc1N(Cc1ccc(Oc2cccc(OCC3CCOC3)c2)cc1)Cc1cccc(C#N)c1
InChIInChI=1S/C34H35N3O5S/c1-25-33(36-43(2,38)39)10-5-11-34(25)37(22-28-7-3-6-27(18-28)20-35)21-26-12-14-30(15-13-26)42-32-9-4-8-31(19-32)41-24-29-16-17-40-23-29/h3-15,18-19,29,36H,16-17,21-24H2,1-2H3
InChIKeyOWRWEQCQOHBXGL-UHFFFAOYSA-N
MW597.74 g/mol
LogP6.65
Rot. Bonds12

About N-[3-[(3-cyanophenyl)methyl-[[4-[3-(oxolan-3-ylmethoxy)phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide

N-[3-[(3-cyanophenyl)methyl-[[4-[3-(oxolan-3-ylmethoxy)phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide (PubChem CID 50914974) has the molecular formula C34H35N3O5S and a molecular weight of 597.74 g/mol. Its IUPAC name is N-[3-[(3-cyanophenyl)methyl-[[4-[3-(oxolan-3-ylmethoxy)phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[(3-cyanophenyl)methyl-[[4-[3-(oxolan-3-ylmethoxy)phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide
PubChem CID50914974
Molecular FormulaC34H35N3O5S
Molecular Weight597.74 g/mol
Exact Mass597.23
IUPAC NameN-[3-[(3-cyanophenyl)methyl-[[4-[3-(oxolan-3-ylmethoxy)phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide
SMILESCc1c(NS(C)(=O)=O)cccc1N(Cc1ccc(Oc2cccc(OCC3CCOC3)c2)cc1)Cc1cccc(C#N)c1
InChIInChI=1S/C34H35N3O5S/c1-25-33(36-43(2,38)39)10-5-11-34(25)37(22-28-7-3-6-27(18-28)20-35)21-26-12-14-30(15-13-26)42-32-9-4-8-31(19-32)41-24-29-16-17-40-23-29/h3-15,18-19,29,36H,16-17,21-24H2,1-2H3
InChIKeyOWRWEQCQOHBXGL-UHFFFAOYSA-N
XLogP6.65
TPSA100.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.74
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(3-cyanophenyl)methyl-[[4-[3-(oxolan-3-ylmethoxy)phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide?
The IUPAC name of N-[3-[(3-cyanophenyl)methyl-[[4-[3-(oxolan-3-ylmethoxy)phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide (CID 50914974) is N-[3-[(3-cyanophenyl)methyl-[[4-[3-(oxolan-3-ylmethoxy)phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[(3-cyanophenyl)methyl-[[4-[3-(oxolan-3-ylmethoxy)phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide?
The canonical SMILES for N-[3-[(3-cyanophenyl)methyl-[[4-[3-(oxolan-3-ylmethoxy)phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide is Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccc(Oc2cccc(OCC3CCOC3)c2)cc1)Cc1cccc(C#N)c1.
What is the InChIKey of N-[3-[(3-cyanophenyl)methyl-[[4-[3-(oxolan-3-ylmethoxy)phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide?
The InChIKey is OWRWEQCQOHBXGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N3O5S/c1-25-33(36-43(2,38)39)10-5-11-34(25)37(22-28-7-3-6-27(18-28)20-35)21-26-12-14-30(15-13-26)42-32-9-4-8-31(19-32)41-24-29-16-17-40-23-29/h3-15,18-19,29,36H,16-17,21-24H2,1-2H3.
What are the key properties of N-[3-[(3-cyanophenyl)methyl-[[4-[3-(oxolan-3-ylmethoxy)phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide?
N-[3-[(3-cyanophenyl)methyl-[[4-[3-(oxolan-3-ylmethoxy)phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide has a molecular weight of 597.74 g/mol, XLogP of 6.65, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3-cyanophenyl)methyl-[[4-[3-(oxolan-3-ylmethoxy)phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide is sourced from PubChem (CID 50914974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).