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

C28H43NO4S — CID 10005775

IUPACN-[[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]methyl]ethanesulfonamide
SMILESCCC(CC)(c1ccc(CNS(=O)(=O)CC)c(C)c1)c1ccc(OCC(O)C(C)(C)C)c(C)c1
InChIInChI=1S/C28H43NO4S/c1-9-28(10-2,23-13-12-22(20(4)16-23)18-29-34(31,32)11-3)24-14-15-25(21(5)17-24)33-19-26(30)27(6,7)8/h12-17,26,29-30H,9-11,18-19H2,1-8H3
InChIKeyHHMPTDIFVZCAEU-UHFFFAOYSA-N
MW489.72 g/mol
LogP5.63
Rot. Bonds11

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

N-[[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]methyl]ethanesulfonamide (PubChem CID 10005775) has the molecular formula C28H43NO4S and a molecular weight of 489.72 g/mol. Its IUPAC name is N-[[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]methyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]methyl]ethanesulfonamide
PubChem CID10005775
Molecular FormulaC28H43NO4S
Molecular Weight489.72 g/mol
Exact Mass489.29
IUPAC NameN-[[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]methyl]ethanesulfonamide
SMILESCCC(CC)(c1ccc(CNS(=O)(=O)CC)c(C)c1)c1ccc(OCC(O)C(C)(C)C)c(C)c1
InChIInChI=1S/C28H43NO4S/c1-9-28(10-2,23-13-12-22(20(4)16-23)18-29-34(31,32)11-3)24-14-15-25(21(5)17-24)33-19-26(30)27(6,7)8/h12-17,26,29-30H,9-11,18-19H2,1-8H3
InChIKeyHHMPTDIFVZCAEU-UHFFFAOYSA-N
XLogP5.63
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.72
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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
(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
(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
5-[4-[3-[4-(3-hydroxy-4,4-dimethylpentyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentane-1,4-diol
CID 11705766
1-[4-[3-[5-(1-methoxyethenyl)thiophen-2-yl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-ol
CID 89171638

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]ethanesulfonamide?
The IUPAC name of N-[[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]methyl]ethanesulfonamide (CID 10005775) is N-[[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]methyl]ethanesulfonamide.
What is the SMILES notation for N-[[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]methyl]ethanesulfonamide?
The canonical SMILES for N-[[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]methyl]ethanesulfonamide is CCC(CC)(c1ccc(CNS(=O)(=O)CC)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]ethanesulfonamide?
The InChIKey is HHMPTDIFVZCAEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43NO4S/c1-9-28(10-2,23-13-12-22(20(4)16-23)18-29-34(31,32)11-3)24-14-15-25(21(5)17-24)33-19-26(30)27(6,7)8/h12-17,26,29-30H,9-11,18-19H2,1-8H3.
What are the key properties of N-[[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]methyl]ethanesulfonamide?
N-[[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]methyl]ethanesulfonamide has a molecular weight of 489.72 g/mol, XLogP of 5.63, 11 rotatable bonds, 2 hydrogen bond donors, and 4 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]ethanesulfonamide is sourced from PubChem (CID 10005775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).