N-[3-[[4-[4-amino-3-(2-pyridin-3-ylethoxy)phenoxy]phenyl]methyl-[(4-cyanophenyl)methyl]amino]-2-methylphenyl]-N-methylsulfonylmethanesulfonamide

C37H37N5O6S2 — CID 66926568

IUPACN-[3-[[4-[4-amino-3-(2-pyridin-3-ylethoxy)phenoxy]phenyl]methyl-[(4-cyanophenyl)methyl]amino]-2-methylphenyl]-N-methylsulfonylmethanesulfonamide
SMILESCc1c(N(Cc2ccc(C#N)cc2)Cc2ccc(Oc3ccc(N)c(OCCc4cccnc4)c3)cc2)cccc1N(S(C)(=O)=O)S(C)(=O)=O
InChIInChI=1S/C37H37N5O6S2/c1-27-35(7-4-8-36(27)42(49(2,43)44)50(3,45)46)41(25-30-11-9-28(23-38)10-12-30)26-31-13-15-32(16-14-31)48-33-17-18-34(39)37(22-33)47-21-19-29-6-5-20-40-24-29/h4-18,20,22,24H,19,21,25-26,39H2,1-3H3
InChIKeyXLAXCVSNYLLORM-UHFFFAOYSA-N
MW711.87 g/mol
LogP6.19
Rot. Bonds14

About N-[3-[[4-[4-amino-3-(2-pyridin-3-ylethoxy)phenoxy]phenyl]methyl-[(4-cyanophenyl)methyl]amino]-2-methylphenyl]-N-methylsulfonylmethanesulfonamide

N-[3-[[4-[4-amino-3-(2-pyridin-3-ylethoxy)phenoxy]phenyl]methyl-[(4-cyanophenyl)methyl]amino]-2-methylphenyl]-N-methylsulfonylmethanesulfonamide (PubChem CID 66926568) has the molecular formula C37H37N5O6S2 and a molecular weight of 711.87 g/mol. Its IUPAC name is N-[3-[[4-[4-amino-3-(2-pyridin-3-ylethoxy)phenoxy]phenyl]methyl-[(4-cyanophenyl)methyl]amino]-2-methylphenyl]-N-methylsulfonylmethanesulfonamide.

Molecular Properties

Compound NameN-[3-[[4-[4-amino-3-(2-pyridin-3-ylethoxy)phenoxy]phenyl]methyl-[(4-cyanophenyl)methyl]amino]-2-methylphenyl]-N-methylsulfonylmethanesulfonamide
PubChem CID66926568
Molecular FormulaC37H37N5O6S2
Molecular Weight711.87 g/mol
Exact Mass711.22
IUPAC NameN-[3-[[4-[4-amino-3-(2-pyridin-3-ylethoxy)phenoxy]phenyl]methyl-[(4-cyanophenyl)methyl]amino]-2-methylphenyl]-N-methylsulfonylmethanesulfonamide
SMILESCc1c(N(Cc2ccc(C#N)cc2)Cc2ccc(Oc3ccc(N)c(OCCc4cccnc4)c3)cc2)cccc1N(S(C)(=O)=O)S(C)(=O)=O
InChIInChI=1S/C37H37N5O6S2/c1-27-35(7-4-8-36(27)42(49(2,43)44)50(3,45)46)41(25-30-11-9-28(23-38)10-12-30)26-31-13-15-32(16-14-31)48-33-17-18-34(39)37(22-33)47-21-19-29-6-5-20-40-24-29/h4-18,20,22,24H,19,21,25-26,39H2,1-3H3
InChIKeyXLAXCVSNYLLORM-UHFFFAOYSA-N
XLogP6.19
TPSA155.92 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.87
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[3-[[4-[4-amino-3-(2-pyridin-3-ylethoxy)phenoxy]phenyl]methyl-[(4-cyanophenyl)methyl]amino]-2-methylphenyl]-N-methylsulfonylmethanesulfonamide with MolForge

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Related Compounds

N-[3-[(4-cyanophenyl)methyl-[[4-[3-(hydroxymethyl)phenoxy]phenyl]methyl]amino]-2-methylphenyl]-N-methylsulfonylmethanesulfonamide
CID 66926747
methyl 3-[4-[[N-[(4-cyanophenyl)methyl]-2-methyl-3-nitroanilino]methyl]phenoxy]-5-(2-pyridin-3-ylethoxy)benzoate
CID 66926539
1-[(4-cyanophenyl)methyl-[[4-[3-(methylsulfonyloxymethyl)phenoxy]phenyl]methyl]amino]-2-methyl-3-[methylsulfonylmethyl(sulfino)amino]benzene
CID 86670052
3-[4-[[N-[(4-isocyanophenyl)methyl]-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]-5-(2-pyridin-3-ylethoxy)benzoic acid
CID 88869261
4-chloro-2-(2-pyridin-3-ylethoxy)aniline
CID 63264708
N-[3-[(3-cyanophenyl)methyl-[[4-[3-(oxolan-3-ylmethoxy)phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide
CID 50914974
3-[2-[methyl(pyridin-3-ylmethyl)amino]ethoxy]benzonitrile
CID 43563424
2,3-dimethyl-4-(2-pyridin-3-ylethoxy)benzenesulfonamide
CID 82913485
N-[3-[(4-isocyanophenyl)methyl-[[4-[3-[(E)-2-pyridin-3-ylethenyl]phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide
CID 88869312
2-methyl-4-(2-pyridin-3-ylethoxy)benzenesulfonamide
CID 82914505
N-[4-(4-cyanophenoxy)phenyl]-3-pyridin-3-ylpropanamide
CID 48872559
4-cyano-N-methyl-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 3583133

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-[4-amino-3-(2-pyridin-3-ylethoxy)phenoxy]phenyl]methyl-[(4-cyanophenyl)methyl]amino]-2-methylphenyl]-N-methylsulfonylmethanesulfonamide?
The IUPAC name of N-[3-[[4-[4-amino-3-(2-pyridin-3-ylethoxy)phenoxy]phenyl]methyl-[(4-cyanophenyl)methyl]amino]-2-methylphenyl]-N-methylsulfonylmethanesulfonamide (CID 66926568) is N-[3-[[4-[4-amino-3-(2-pyridin-3-ylethoxy)phenoxy]phenyl]methyl-[(4-cyanophenyl)methyl]amino]-2-methylphenyl]-N-methylsulfonylmethanesulfonamide.
What is the SMILES notation for N-[3-[[4-[4-amino-3-(2-pyridin-3-ylethoxy)phenoxy]phenyl]methyl-[(4-cyanophenyl)methyl]amino]-2-methylphenyl]-N-methylsulfonylmethanesulfonamide?
The canonical SMILES for N-[3-[[4-[4-amino-3-(2-pyridin-3-ylethoxy)phenoxy]phenyl]methyl-[(4-cyanophenyl)methyl]amino]-2-methylphenyl]-N-methylsulfonylmethanesulfonamide is Cc1c(N(Cc2ccc(C#N)cc2)Cc2ccc(Oc3ccc(N)c(OCCc4cccnc4)c3)cc2)cccc1N(S(C)(=O)=O)S(C)(=O)=O.
What is the InChIKey of N-[3-[[4-[4-amino-3-(2-pyridin-3-ylethoxy)phenoxy]phenyl]methyl-[(4-cyanophenyl)methyl]amino]-2-methylphenyl]-N-methylsulfonylmethanesulfonamide?
The InChIKey is XLAXCVSNYLLORM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37N5O6S2/c1-27-35(7-4-8-36(27)42(49(2,43)44)50(3,45)46)41(25-30-11-9-28(23-38)10-12-30)26-31-13-15-32(16-14-31)48-33-17-18-34(39)37(22-33)47-21-19-29-6-5-20-40-24-29/h4-18,20,22,24H,19,21,25-26,39H2,1-3H3.
What are the key properties of N-[3-[[4-[4-amino-3-(2-pyridin-3-ylethoxy)phenoxy]phenyl]methyl-[(4-cyanophenyl)methyl]amino]-2-methylphenyl]-N-methylsulfonylmethanesulfonamide?
N-[3-[[4-[4-amino-3-(2-pyridin-3-ylethoxy)phenoxy]phenyl]methyl-[(4-cyanophenyl)methyl]amino]-2-methylphenyl]-N-methylsulfonylmethanesulfonamide has a molecular weight of 711.87 g/mol, XLogP of 6.19, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-[4-amino-3-(2-pyridin-3-ylethoxy)phenoxy]phenyl]methyl-[(4-cyanophenyl)methyl]amino]-2-methylphenyl]-N-methylsulfonylmethanesulfonamide is sourced from PubChem (CID 66926568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).