2-[4-[ethyl(methyl)amino]-2-methylphenyl]sulfinamoyloxy-4-methyl-1-octoxybenzene

C25H38N2O3S — CID 20580342

IUPAC2-[4-[ethyl(methyl)amino]-2-methylphenyl]sulfinamoyloxy-4-methyl-1-octoxybenzene
SMILESCCCCCCCCOc1ccc(C)cc1OS(=O)Nc1ccc(N(C)CC)cc1C
InChIInChI=1S/C25H38N2O3S/c1-6-8-9-10-11-12-17-29-24-16-13-20(3)18-25(24)30-31(28)26-23-15-14-22(19-21(23)4)27(5)7-2/h13-16,18-19,26H,6-12,17H2,1-5H3
InChIKeyXDEGMCBHADAROQ-UHFFFAOYSA-N
MW446.66 g/mol
LogP6.57
Rot. Bonds14

About 2-[4-[ethyl(methyl)amino]-2-methylphenyl]sulfinamoyloxy-4-methyl-1-octoxybenzene

2-[4-[ethyl(methyl)amino]-2-methylphenyl]sulfinamoyloxy-4-methyl-1-octoxybenzene (PubChem CID 20580342) has the molecular formula C25H38N2O3S and a molecular weight of 446.66 g/mol. Its IUPAC name is 2-[4-[ethyl(methyl)amino]-2-methylphenyl]sulfinamoyloxy-4-methyl-1-octoxybenzene.

Molecular Properties

Compound Name2-[4-[ethyl(methyl)amino]-2-methylphenyl]sulfinamoyloxy-4-methyl-1-octoxybenzene
PubChem CID20580342
Molecular FormulaC25H38N2O3S
Molecular Weight446.66 g/mol
Exact Mass446.26
IUPAC Name2-[4-[ethyl(methyl)amino]-2-methylphenyl]sulfinamoyloxy-4-methyl-1-octoxybenzene
SMILESCCCCCCCCOc1ccc(C)cc1OS(=O)Nc1ccc(N(C)CC)cc1C
InChIInChI=1S/C25H38N2O3S/c1-6-8-9-10-11-12-17-29-24-16-13-20(3)18-25(24)30-31(28)26-23-15-14-22(19-21(23)4)27(5)7-2/h13-16,18-19,26H,6-12,17H2,1-5H3
InChIKeyXDEGMCBHADAROQ-UHFFFAOYSA-N
XLogP6.57
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.66
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-butoxy-1-(4-butoxyphenyl)sulfinamoyloxy-4-methylbenzene
CID 20682023
2-hexadecoxy-1,4-dimethylbenzene
CID 102286063
1,4-dimethyl-2-pentoxybenzene
CID 59184214
4-[2-(4-butoxyphenyl)sulfinamoyloxy-5-methylphenoxy]butanoic acid
CID 20682030
N-(2,4-dimethylphenyl)-2-pentoxybenzamide
CID 4946491
2-[1-[(5-methyl-2-octoxyphenoxy)sulfinylamino]propan-2-yl]-6-propan-2-yloxy-3H-pyrazolo[1,5-b][1,2,4]triazole
CID 54325316
2-(chloromethyl)-1-hexoxy-4-methylbenzene
CID 63535574
(2,4,6-trimethylcyclohexyl) 2-[3-[4-methoxy-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-1H-1,2,4-triazol-5-yl]acetate
CID 18739463
4-methyl-2-tetradecoxyphenol
CID 19014152
1-N-diethoxyphosphoryl-4-N-ethyl-4-N,2-dimethylbenzene-1,4-diamine
CID 23382952
4-methyl-2-methylsulfanyl-1-octoxybenzene
CID 20650378
4-methyl-2-pentoxybenzenesulfonamide
CID 50876723

Frequently Asked Questions

What is the IUPAC name of 2-[4-[ethyl(methyl)amino]-2-methylphenyl]sulfinamoyloxy-4-methyl-1-octoxybenzene?
The IUPAC name of 2-[4-[ethyl(methyl)amino]-2-methylphenyl]sulfinamoyloxy-4-methyl-1-octoxybenzene (CID 20580342) is 2-[4-[ethyl(methyl)amino]-2-methylphenyl]sulfinamoyloxy-4-methyl-1-octoxybenzene.
What is the SMILES notation for 2-[4-[ethyl(methyl)amino]-2-methylphenyl]sulfinamoyloxy-4-methyl-1-octoxybenzene?
The canonical SMILES for 2-[4-[ethyl(methyl)amino]-2-methylphenyl]sulfinamoyloxy-4-methyl-1-octoxybenzene is CCCCCCCCOc1ccc(C)cc1OS(=O)Nc1ccc(N(C)CC)cc1C.
What is the InChIKey of 2-[4-[ethyl(methyl)amino]-2-methylphenyl]sulfinamoyloxy-4-methyl-1-octoxybenzene?
The InChIKey is XDEGMCBHADAROQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N2O3S/c1-6-8-9-10-11-12-17-29-24-16-13-20(3)18-25(24)30-31(28)26-23-15-14-22(19-21(23)4)27(5)7-2/h13-16,18-19,26H,6-12,17H2,1-5H3.
What are the key properties of 2-[4-[ethyl(methyl)amino]-2-methylphenyl]sulfinamoyloxy-4-methyl-1-octoxybenzene?
2-[4-[ethyl(methyl)amino]-2-methylphenyl]sulfinamoyloxy-4-methyl-1-octoxybenzene has a molecular weight of 446.66 g/mol, XLogP of 6.57, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[ethyl(methyl)amino]-2-methylphenyl]sulfinamoyloxy-4-methyl-1-octoxybenzene is sourced from PubChem (CID 20580342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).