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

C34H34F2N2O7S — CID 10283096

IUPACN-[3-[(2,4-difluorophenyl)methyl-[[4-[3-[[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]methoxy]phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide
SMILESCc1c(NS(C)(=O)=O)cccc1N(Cc1ccc(Oc2cccc(OC[C@@H]3C[C@@H](O)CC(=O)O3)c2)cc1)Cc1ccc(F)cc1F
InChIInChI=1S/C34H34F2N2O7S/c1-22-32(37-46(2,41)42)7-4-8-33(22)38(20-24-11-12-25(35)15-31(24)36)19-23-9-13-27(14-10-23)44-29-6-3-5-28(18-29)43-21-30-16-26(39)17-34(40)45-30/h3-15,18,26,30,37,39H,16-17,19-21H2,1-2H3/t26-,30+/m1/s1
InChIKeyOSDKDEOQDACNIS-VIZCGCQYSA-N
MW652.72 g/mol
LogP6.09
Rot. Bonds12

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

N-[3-[(2,4-difluorophenyl)methyl-[[4-[3-[[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]methoxy]phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide (PubChem CID 10283096) has the molecular formula C34H34F2N2O7S and a molecular weight of 652.72 g/mol. Its IUPAC name is N-[3-[(2,4-difluorophenyl)methyl-[[4-[3-[[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]methoxy]phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[(2,4-difluorophenyl)methyl-[[4-[3-[[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]methoxy]phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide
PubChem CID10283096
Molecular FormulaC34H34F2N2O7S
Molecular Weight652.72 g/mol
Exact Mass652.21
IUPAC NameN-[3-[(2,4-difluorophenyl)methyl-[[4-[3-[[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]methoxy]phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide
SMILESCc1c(NS(C)(=O)=O)cccc1N(Cc1ccc(Oc2cccc(OC[C@@H]3C[C@@H](O)CC(=O)O3)c2)cc1)Cc1ccc(F)cc1F
InChIInChI=1S/C34H34F2N2O7S/c1-22-32(37-46(2,41)42)7-4-8-33(22)38(20-24-11-12-25(35)15-31(24)36)19-23-9-13-27(14-10-23)44-29-6-3-5-28(18-29)43-21-30-16-26(39)17-34(40)45-30/h3-15,18,26,30,37,39H,16-17,19-21H2,1-2H3/t26-,30+/m1/s1
InChIKeyOSDKDEOQDACNIS-VIZCGCQYSA-N
XLogP6.09
TPSA114.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.72
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

2-{5-[4-({[(2,4-Difluorophenyl)methyl](3-methanesulfonamido-2-methylphenyl)amino}methyl)phenoxy]-2-fluorophenoxy}acetic acid
CID 10210815
4-{4-[3-(4-{[Benzyl(3-methanesulfonamido-2-methylphenyl)amino]methyl}phenoxy)phenoxy]butanamido}butanoic acid
CID 10372181
N-[3-(Benzyl-{4-[4-((1R,3S)-4-hydroxy-6-oxo-tetrahydro-pyran-2-ylmethoxy)-phenoxy]-benzyl}-amino)-2-methyl-phenyl]-methanesulfonamide
CID 10167930
(3R,5S)-6-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]-3,5-dihydroxyhexanoic acid
CID 10484201
(3-{4-[(benzyl{2-methyl-3-[(methylsulfonyl)amino]phenyl}amino)methyl]phenoxy}phenoxy)acetic Acid
CID 18512030
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
N-[3-(Benzyl-{4-[3-(2-methoxy-ethoxy)-phenoxy]-benzyl}-amino)-2-methyl-phenyl]-methanesulfonamide
CID 18512329
(3R,5S)-6-[3-[4-[[N-[(2,4-difluorophenyl)methyl]-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]-3,5-dihydroxyhexanoic acid
CID 44393050
2-[5-[4-[[N-[(3,5-difluorophenyl)methyl]-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]-2-fluorophenoxy]acetic acid
CID 70693236
ethyl 2-[5-[4-[[N-[(2,4-difluorophenyl)methyl]-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]-2-fluorophenoxy]acetate
CID 11285082
methyl 3-[4-[4-[[N-[(4-fluorophenyl)methyl]-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenyl]propanoate
CID 18511905

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2,4-difluorophenyl)methyl-[[4-[3-[[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]methoxy]phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide?
The IUPAC name of N-[3-[(2,4-difluorophenyl)methyl-[[4-[3-[[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]methoxy]phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide (CID 10283096) is N-[3-[(2,4-difluorophenyl)methyl-[[4-[3-[[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]methoxy]phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[(2,4-difluorophenyl)methyl-[[4-[3-[[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]methoxy]phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide?
The canonical SMILES for N-[3-[(2,4-difluorophenyl)methyl-[[4-[3-[[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]methoxy]phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide is Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccc(Oc2cccc(OC[C@@H]3C[C@@H](O)CC(=O)O3)c2)cc1)Cc1ccc(F)cc1F.
What is the InChIKey of N-[3-[(2,4-difluorophenyl)methyl-[[4-[3-[[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]methoxy]phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide?
The InChIKey is OSDKDEOQDACNIS-VIZCGCQYSA-N. The full InChI is InChI=1S/C34H34F2N2O7S/c1-22-32(37-46(2,41)42)7-4-8-33(22)38(20-24-11-12-25(35)15-31(24)36)19-23-9-13-27(14-10-23)44-29-6-3-5-28(18-29)43-21-30-16-26(39)17-34(40)45-30/h3-15,18,26,30,37,39H,16-17,19-21H2,1-2H3/t26-,30+/m1/s1.
What are the key properties of N-[3-[(2,4-difluorophenyl)methyl-[[4-[3-[[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]methoxy]phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide?
N-[3-[(2,4-difluorophenyl)methyl-[[4-[3-[[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]methoxy]phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide has a molecular weight of 652.72 g/mol, XLogP of 6.09, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2,4-difluorophenyl)methyl-[[4-[3-[[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]methoxy]phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide is sourced from PubChem (CID 10283096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).