N-[[4-[3-[4-(3-hydroxy-3,4,4-trimethylpentan-2-yl)oxy-3-methylphenyl]pentan-3-yl]-2-methylphenyl]methyl]methanesulfinamide

C29H45NO3S — CID 10028430

IUPACN-[[4-[3-[4-(3-hydroxy-3,4,4-trimethylpentan-2-yl)oxy-3-methylphenyl]pentan-3-yl]-2-methylphenyl]methyl]methanesulfinamide
SMILESCCC(CC)(c1ccc(CNS(C)=O)c(C)c1)c1ccc(OC(C)C(C)(O)C(C)(C)C)c(C)c1
InChIInChI=1S/C29H45NO3S/c1-11-29(12-2,24-14-13-23(20(3)17-24)19-30-34(10)32)25-15-16-26(21(4)18-25)33-22(5)28(9,31)27(6,7)8/h13-18,22,30-31H,11-12,19H2,1-10H3
InChIKeyWMPMFWJDMLRUSZ-UHFFFAOYSA-N
MW487.75 g/mol
LogP6.36
Rot. Bonds10

About N-[[4-[3-[4-(3-hydroxy-3,4,4-trimethylpentan-2-yl)oxy-3-methylphenyl]pentan-3-yl]-2-methylphenyl]methyl]methanesulfinamide

N-[[4-[3-[4-(3-hydroxy-3,4,4-trimethylpentan-2-yl)oxy-3-methylphenyl]pentan-3-yl]-2-methylphenyl]methyl]methanesulfinamide (PubChem CID 10028430) has the molecular formula C29H45NO3S and a molecular weight of 487.75 g/mol. Its IUPAC name is N-[[4-[3-[4-(3-hydroxy-3,4,4-trimethylpentan-2-yl)oxy-3-methylphenyl]pentan-3-yl]-2-methylphenyl]methyl]methanesulfinamide.

Molecular Properties

Compound NameN-[[4-[3-[4-(3-hydroxy-3,4,4-trimethylpentan-2-yl)oxy-3-methylphenyl]pentan-3-yl]-2-methylphenyl]methyl]methanesulfinamide
PubChem CID10028430
Molecular FormulaC29H45NO3S
Molecular Weight487.75 g/mol
Exact Mass487.31
IUPAC NameN-[[4-[3-[4-(3-hydroxy-3,4,4-trimethylpentan-2-yl)oxy-3-methylphenyl]pentan-3-yl]-2-methylphenyl]methyl]methanesulfinamide
SMILESCCC(CC)(c1ccc(CNS(C)=O)c(C)c1)c1ccc(OC(C)C(C)(O)C(C)(C)C)c(C)c1
InChIInChI=1S/C29H45NO3S/c1-11-29(12-2,24-14-13-23(20(3)17-24)19-30-34(10)32)25-15-16-26(21(4)18-25)33-22(5)28(9,31)27(6,7)8/h13-18,22,30-31H,11-12,19H2,1-10H3
InChIKeyWMPMFWJDMLRUSZ-UHFFFAOYSA-N
XLogP6.36
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.75
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[[4-[3-[4-(3-hydroxy-3,4,4-trimethylpentan-2-yl)oxy-3-methylphenyl]pentan-3-yl]-2-methylphenyl]methyl]methanesulfinamide with MolForge

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Related Compounds

N-[[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]methyl]methanesulfinamide
CID 10321987
N-[[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]methyl]ethanesulfonamide
CID 10005775
tert-butyl 2-[4-[3-[4-[(2S)-2-(2-hydroxypropan-2-yloxy)propoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]acetate
CID 143106942
5-[[4-[3-[4-(tert-butylsulfinylmethyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one
CID 76827195
1-[4-[3-[4-(2,3-dihydroxypropyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-one
CID 57433071
2-[2-methyl-4-(2-methylbutan-2-yl)phenoxy]propanoic acid
CID 71089254
N-[5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-3-methylthiophen-2-yl]sulfinyl-2-methylpropanamide
CID 142923456
methyl 4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylbenzoate
CID 10387652
[4-[3-[4-[2-(1-hydroxycyclopentyl)propyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl] methanesulfonate
CID 11454264
ethyl 3-[4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]propanoate
CID 10073243
(2R)-2-(4-methoxy-3-methylphenyl)butan-2-ol
CID 97294196
2-[4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]sulfonylacetic acid
CID 11249140

Frequently Asked Questions

What is the IUPAC name of N-[[4-[3-[4-(3-hydroxy-3,4,4-trimethylpentan-2-yl)oxy-3-methylphenyl]pentan-3-yl]-2-methylphenyl]methyl]methanesulfinamide?
The IUPAC name of N-[[4-[3-[4-(3-hydroxy-3,4,4-trimethylpentan-2-yl)oxy-3-methylphenyl]pentan-3-yl]-2-methylphenyl]methyl]methanesulfinamide (CID 10028430) is N-[[4-[3-[4-(3-hydroxy-3,4,4-trimethylpentan-2-yl)oxy-3-methylphenyl]pentan-3-yl]-2-methylphenyl]methyl]methanesulfinamide.
What is the SMILES notation for N-[[4-[3-[4-(3-hydroxy-3,4,4-trimethylpentan-2-yl)oxy-3-methylphenyl]pentan-3-yl]-2-methylphenyl]methyl]methanesulfinamide?
The canonical SMILES for N-[[4-[3-[4-(3-hydroxy-3,4,4-trimethylpentan-2-yl)oxy-3-methylphenyl]pentan-3-yl]-2-methylphenyl]methyl]methanesulfinamide is CCC(CC)(c1ccc(CNS(C)=O)c(C)c1)c1ccc(OC(C)C(C)(O)C(C)(C)C)c(C)c1.
What is the InChIKey of N-[[4-[3-[4-(3-hydroxy-3,4,4-trimethylpentan-2-yl)oxy-3-methylphenyl]pentan-3-yl]-2-methylphenyl]methyl]methanesulfinamide?
The InChIKey is WMPMFWJDMLRUSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45NO3S/c1-11-29(12-2,24-14-13-23(20(3)17-24)19-30-34(10)32)25-15-16-26(21(4)18-25)33-22(5)28(9,31)27(6,7)8/h13-18,22,30-31H,11-12,19H2,1-10H3.
What are the key properties of N-[[4-[3-[4-(3-hydroxy-3,4,4-trimethylpentan-2-yl)oxy-3-methylphenyl]pentan-3-yl]-2-methylphenyl]methyl]methanesulfinamide?
N-[[4-[3-[4-(3-hydroxy-3,4,4-trimethylpentan-2-yl)oxy-3-methylphenyl]pentan-3-yl]-2-methylphenyl]methyl]methanesulfinamide has a molecular weight of 487.75 g/mol, XLogP of 6.36, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[3-[4-(3-hydroxy-3,4,4-trimethylpentan-2-yl)oxy-3-methylphenyl]pentan-3-yl]-2-methylphenyl]methyl]methanesulfinamide is sourced from PubChem (CID 10028430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).