N-[3-[benzyl-[[4-[4-[[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]methoxy]phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide

C34H36N2O7S — CID 10167930

IUPACN-[3-[benzyl-[[4-[4-[[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]methoxy]phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide
SMILESCc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Oc2ccc(OC[C@@H]3C[C@@H](O)CC(=O)O3)cc2)cc1
InChIInChI=1S/C34H36N2O7S/c1-24-32(35-44(2,39)40)9-6-10-33(24)36(21-25-7-4-3-5-8-25)22-26-11-13-29(14-12-26)42-30-17-15-28(16-18-30)41-23-31-19-27(37)20-34(38)43-31/h3-18,27,31,35,37H,19-23H2,1-2H3/t27-,31+/m1/s1
InChIKeyZOQHEGMUYRVWSJ-JOMNFKBKSA-N
MW616.74 g/mol
LogP5.81
Rot. Bonds12

About N-[3-[benzyl-[[4-[4-[[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]methoxy]phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide

N-[3-[benzyl-[[4-[4-[[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]methoxy]phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide (PubChem CID 10167930) has the molecular formula C34H36N2O7S and a molecular weight of 616.74 g/mol. Its IUPAC name is N-[3-[benzyl-[[4-[4-[[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]methoxy]phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[benzyl-[[4-[4-[[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]methoxy]phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide
PubChem CID10167930
Molecular FormulaC34H36N2O7S
Molecular Weight616.74 g/mol
Exact Mass616.22
IUPAC NameN-[3-[benzyl-[[4-[4-[[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]methoxy]phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide
SMILESCc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Oc2ccc(OC[C@@H]3C[C@@H](O)CC(=O)O3)cc2)cc1
InChIInChI=1S/C34H36N2O7S/c1-24-32(35-44(2,39)40)9-6-10-33(24)36(21-25-7-4-3-5-8-25)22-26-11-13-29(14-12-26)42-30-17-15-28(16-18-30)41-23-31-19-27(37)20-34(38)43-31/h3-18,27,31,35,37H,19-23H2,1-2H3/t27-,31+/m1/s1
InChIKeyZOQHEGMUYRVWSJ-JOMNFKBKSA-N
XLogP5.81
TPSA114.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.74
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(4-(4-((Benzyl(2-methyl-3-((methylsulfonyl)amino)phenyl)amino)methyl)phenoxy)phenoxy)acetic acid
CID 11410199
N-[3-((2,4-Difluoro-benzyl)-{4-[3-((2S,4R)-4-hydroxy-6-oxo-tetrahydro-pyran-2-ylmethoxy)-phenoxy]-benzyl}-amino)-2-methyl-phenyl]-methanesulfonamide
CID 10283096
(3R,5S)-6-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]-3,5-dihydroxyhexanoic acid
CID 10484201
3-(4-{4-[(benzyl{2-methyl-3-[(methylsulfonyl)amino]phenyl}amino)methyl]phenoxy}phenyl)propanoic Acid
CID 18511931
3-[3-(4-{[Benzyl-(3-methanesulfonylamino-2-methyl-phenyl)-amino]-methyl}-phenoxy)-phenyl]-propionic acid
CID 18512049
4-{4-[4-(4-{[Benzyl-(3-methanesulfonylamino-2-methyl-phenyl)-amino]-methyl}-phenoxy)-phenoxy]-butyrylamino}-butyric acid
CID 18512130
4-{[4-(4-{4-[(benzyl{2-methyl-3-[(methylsulfonyl)amino]phenyl}amino)methyl]phenoxyl}phenyl)butanoyl]amino}butanoic Acid
CID 18512162
4-(3-{4-[(benzyl{2-methyl-3-[(methylsulfonyl)amino]phenyl}amino)methyl]phenoxy}phenoxy)butanoic Acid
CID 18512168
3-[4-(4-{[(2,4-Difluoro-benzyl)-(3-methanesulfonylamino-2-methyl-phenyl)-amino]-methyl}-phenoxy)-phenyl]-propionic acid
CID 18512171
4-(4-{4-[(benzyl{2-methyl-3-[(methylsulfonyl)amino]phenyl}amino)methyl]phenoxy}phenyl)butanoic Acid
CID 18512213
N-[4-(4-{4-[(benzyl{2-methyl-3-[(methylsulfonyl)amino]phenyl}amino)methyl]phenoxy}phenyl)butanoyl]-beta-alanine
CID 18512380
(3R,5S)-6-[3-[4-[[N-[(2,4-difluorophenyl)methyl]-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]-3,5-dihydroxyhexanoic acid
CID 44393050

Frequently Asked Questions

What is the IUPAC name of N-[3-[benzyl-[[4-[4-[[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]methoxy]phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide?
The IUPAC name of N-[3-[benzyl-[[4-[4-[[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]methoxy]phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide (CID 10167930) is N-[3-[benzyl-[[4-[4-[[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]methoxy]phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[benzyl-[[4-[4-[[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]methoxy]phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide?
The canonical SMILES for N-[3-[benzyl-[[4-[4-[[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]methoxy]phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide is Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Oc2ccc(OC[C@@H]3C[C@@H](O)CC(=O)O3)cc2)cc1.
What is the InChIKey of N-[3-[benzyl-[[4-[4-[[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]methoxy]phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide?
The InChIKey is ZOQHEGMUYRVWSJ-JOMNFKBKSA-N. The full InChI is InChI=1S/C34H36N2O7S/c1-24-32(35-44(2,39)40)9-6-10-33(24)36(21-25-7-4-3-5-8-25)22-26-11-13-29(14-12-26)42-30-17-15-28(16-18-30)41-23-31-19-27(37)20-34(38)43-31/h3-18,27,31,35,37H,19-23H2,1-2H3/t27-,31+/m1/s1.
What are the key properties of N-[3-[benzyl-[[4-[4-[[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]methoxy]phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide?
N-[3-[benzyl-[[4-[4-[[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]methoxy]phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide has a molecular weight of 616.74 g/mol, XLogP of 5.81, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[benzyl-[[4-[4-[[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]methoxy]phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide is sourced from PubChem (CID 10167930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).