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

C27H41NO3S — CID 10321987

IUPACN-[[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]methyl]methanesulfinamide
SMILESCCC(CC)(c1ccc(CNS(C)=O)c(C)c1)c1ccc(OCC(O)C(C)(C)C)c(C)c1
InChIInChI=1S/C27H41NO3S/c1-9-27(10-2,22-12-11-21(19(3)15-22)17-28-32(8)30)23-13-14-24(20(4)16-23)31-18-25(29)26(5,6)7/h11-16,25,28-29H,9-10,17-18H2,1-8H3
InChIKeyILTBRFRCBVEYPQ-UHFFFAOYSA-N
MW459.70 g/mol
LogP5.58
Rot. Bonds10

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

N-[[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]methyl]methanesulfinamide (PubChem CID 10321987) has the molecular formula C27H41NO3S and a molecular weight of 459.70 g/mol. Its IUPAC name is N-[[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]methyl]methanesulfinamide.

Molecular Properties

Compound NameN-[[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]methyl]methanesulfinamide
PubChem CID10321987
Molecular FormulaC27H41NO3S
Molecular Weight459.70 g/mol
Exact Mass459.28
IUPAC NameN-[[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]methyl]methanesulfinamide
SMILESCCC(CC)(c1ccc(CNS(C)=O)c(C)c1)c1ccc(OCC(O)C(C)(C)C)c(C)c1
InChIInChI=1S/C27H41NO3S/c1-9-27(10-2,22-12-11-21(19(3)15-22)17-28-32(8)30)23-13-14-24(20(4)16-23)31-18-25(29)26(5,6)7/h11-16,25,28-29H,9-10,17-18H2,1-8H3
InChIKeyILTBRFRCBVEYPQ-UHFFFAOYSA-N
XLogP5.58
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.70
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]methyl]ethanesulfonamide
CID 10005775
N-[[4-[3-[4-(3-hydroxy-3,4,4-trimethylpentan-2-yl)oxy-3-methylphenyl]pentan-3-yl]-2-methylphenyl]methyl]methanesulfinamide
CID 10028430
(2S)-3-[4-[3-[4-[(2R)-2-hydroxy-3,3-dimethylbutoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]propane-1,2-diol
CID 102573858
1-[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-one
CID 15521396
2-[acetyl-[[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]methyl]amino]acetic acid
CID 11755614
1-(4-tert-butyl-2-methylphenoxy)-3,3-dimethylbutan-2-ol
CID 63467018
N-hydroxy-4-[4-[3-[4-[(2R)-2-hydroxy-3,3-dimethylbutoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]butanamide
CID 71616709
N-hydroxy-7-[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]heptanamide
CID 71616935
N-hydroxy-8-[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-8-oxooctanamide
CID 157095786
N-hydroxy-8-[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]phenyl]-8-oxooctanamide
CID 157444540
(4S)-4-hydroxy-5-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoic acid
CID 56678872
(3R)-4,4-dimethyl-1-[2-methyl-4-[3-(3-methyl-4-propoxyphenyl)pentan-3-yl]phenyl]pentan-3-ol
CID 91383126

Frequently Asked Questions

What is the IUPAC name of N-[[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]methyl]methanesulfinamide?
The IUPAC name of N-[[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]methyl]methanesulfinamide (CID 10321987) is N-[[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]methyl]methanesulfinamide.
What is the SMILES notation for N-[[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]methyl]methanesulfinamide?
The canonical SMILES for N-[[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]methyl]methanesulfinamide is CCC(CC)(c1ccc(CNS(C)=O)c(C)c1)c1ccc(OCC(O)C(C)(C)C)c(C)c1.
What is the InChIKey of N-[[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]methyl]methanesulfinamide?
The InChIKey is ILTBRFRCBVEYPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41NO3S/c1-9-27(10-2,22-12-11-21(19(3)15-22)17-28-32(8)30)23-13-14-24(20(4)16-23)31-18-25(29)26(5,6)7/h11-16,25,28-29H,9-10,17-18H2,1-8H3.
What are the key properties of N-[[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]methyl]methanesulfinamide?
N-[[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]methyl]methanesulfinamide has a molecular weight of 459.70 g/mol, XLogP of 5.58, 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-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]methyl]methanesulfinamide is sourced from PubChem (CID 10321987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).