[[4-(dimethylamino)phenyl]-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-λ4-sulfanyl] methanesulfonate

C29H39NO5S2 — CID 57002928

IUPAC[[4-(dimethylamino)phenyl]-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-λ4-sulfanyl] methanesulfonate
SMILESCN(C)c1ccc(S(OS(C)(=O)=O)(c2ccc(OC(C)(C)C)cc2)c2ccc(OC(C)(C)C)cc2)cc1
InChIInChI=1S/C29H39NO5S2/c1-28(2,3)33-23-12-18-26(19-13-23)37(35-36(9,31)32,25-16-10-22(11-17-25)30(7)8)27-20-14-24(15-21-27)34-29(4,5)6/h10-21H,1-9H3
InChIKeyUNKBMHARVKWRIQ-UHFFFAOYSA-N
MW545.77 g/mol
LogP7.28
Rot. Bonds8

About [[4-(dimethylamino)phenyl]-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-λ4-sulfanyl] methanesulfonate

[[4-(dimethylamino)phenyl]-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-λ4-sulfanyl] methanesulfonate (PubChem CID 57002928) has the molecular formula C29H39NO5S2 and a molecular weight of 545.77 g/mol. Its IUPAC name is [[4-(dimethylamino)phenyl]-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-λ4-sulfanyl] methanesulfonate.

Molecular Properties

Compound Name[[4-(dimethylamino)phenyl]-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-λ4-sulfanyl] methanesulfonate
PubChem CID57002928
Molecular FormulaC29H39NO5S2
Molecular Weight545.77 g/mol
Exact Mass545.23
IUPAC Name[[4-(dimethylamino)phenyl]-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-λ4-sulfanyl] methanesulfonate
SMILESCN(C)c1ccc(S(OS(C)(=O)=O)(c2ccc(OC(C)(C)C)cc2)c2ccc(OC(C)(C)C)cc2)cc1
InChIInChI=1S/C29H39NO5S2/c1-28(2,3)33-23-12-18-26(19-13-23)37(35-36(9,31)32,25-16-10-22(11-17-25)30(7)8)27-20-14-24(15-21-27)34-29(4,5)6/h10-21H,1-9H3
InChIKeyUNKBMHARVKWRIQ-UHFFFAOYSA-N
XLogP7.28
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.77
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [[4-(dimethylamino)phenyl]-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-λ4-sulfanyl] methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[[4-(dimethylamino)phenyl]-bis[3-[(2-methylpropan-2-yl)oxy]phenyl]-λ4-sulfanyl] methanesulfonate
CID 57050481
[[4-(dimethylamino)phenyl]-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-λ4-sulfanyl] trifluoromethanesulfonate
CID 57061462
[[2,4-bis[(2-methylpropan-2-yl)oxy]phenyl]-bis[4-(dimethylamino)phenyl]-λ4-sulfanyl] 4-methylbenzenesulfonate
CID 139700189
1-[(2-methylpropan-2-yl)oxy]-4-methylsulfonylbenzene
CID 70933188
4-tert-butylbenzenesulfonate;[4-(dimethylamino)phenyl]-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium
CID 22290416
[4-(dimethylamino)phenyl]-[4-[(2-methylpropan-2-yl)oxy]phenyl]methanone
CID 146005383
bis[4-(dimethylamino)phenyl]-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;2,3,4,5,6-pentafluorobenzenesulfonate
CID 18945738
tert-butyl 2-[4-[[4-(dimethylamino)phenyl]-(4-methylphenyl)sulfonyloxy-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-λ4-sulfanyl]phenoxy]acetate
CID 87948648
N-methyl-4-[(2-methylpropan-2-yl)oxy]-N-phenylaniline
CID 159776182
[bis[3-(dimethylamino)phenyl]-[4-[(2-methylpropan-2-yl)oxy]phenyl]-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium
CID 57044983
[bis(4-methylphenyl)-(4-phenoxyphenyl)-λ4-sulfanyl] methanesulfonate
CID 57050758
lithium 4-(dimethylamino)benzenesulfonate
CID 59248340

Frequently Asked Questions

What is the IUPAC name of [[4-(dimethylamino)phenyl]-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-λ4-sulfanyl] methanesulfonate?
The IUPAC name of [[4-(dimethylamino)phenyl]-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-λ4-sulfanyl] methanesulfonate (CID 57002928) is [[4-(dimethylamino)phenyl]-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-λ4-sulfanyl] methanesulfonate.
What is the SMILES notation for [[4-(dimethylamino)phenyl]-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-λ4-sulfanyl] methanesulfonate?
The canonical SMILES for [[4-(dimethylamino)phenyl]-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-λ4-sulfanyl] methanesulfonate is CN(C)c1ccc(S(OS(C)(=O)=O)(c2ccc(OC(C)(C)C)cc2)c2ccc(OC(C)(C)C)cc2)cc1.
What is the InChIKey of [[4-(dimethylamino)phenyl]-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-λ4-sulfanyl] methanesulfonate?
The InChIKey is UNKBMHARVKWRIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39NO5S2/c1-28(2,3)33-23-12-18-26(19-13-23)37(35-36(9,31)32,25-16-10-22(11-17-25)30(7)8)27-20-14-24(15-21-27)34-29(4,5)6/h10-21H,1-9H3.
What are the key properties of [[4-(dimethylamino)phenyl]-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-λ4-sulfanyl] methanesulfonate?
[[4-(dimethylamino)phenyl]-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-λ4-sulfanyl] methanesulfonate has a molecular weight of 545.77 g/mol, XLogP of 7.28, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-(dimethylamino)phenyl]-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-λ4-sulfanyl] methanesulfonate is sourced from PubChem (CID 57002928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).