[2,4-bis(2-methylbutan-2-yl)phenyl] 3-acetamido-4-methoxybenzenesulfonate

C25H35NO5S — CID 4524908

IUPAC[2,4-bis(2-methylbutan-2-yl)phenyl] 3-acetamido-4-methoxybenzenesulfonate
SMILESCCC(C)(C)c1ccc(OS(=O)(=O)c2ccc(OC)c(NC(C)=O)c2)c(C(C)(C)CC)c1
InChIInChI=1S/C25H35NO5S/c1-9-24(4,5)18-11-13-22(20(15-18)25(6,7)10-2)31-32(28,29)19-12-14-23(30-8)21(16-19)26-17(3)27/h11-16H,9-10H2,1-8H3,(H,26,27)
InChIKeyNKOICDUJTZOBOU-UHFFFAOYSA-N
MW461.62 g/mol
LogP5.80
Rot. Bonds9

About [2,4-bis(2-methylbutan-2-yl)phenyl] 3-acetamido-4-methoxybenzenesulfonate

[2,4-bis(2-methylbutan-2-yl)phenyl] 3-acetamido-4-methoxybenzenesulfonate (PubChem CID 4524908) has the molecular formula C25H35NO5S and a molecular weight of 461.62 g/mol. Its IUPAC name is [2,4-bis(2-methylbutan-2-yl)phenyl] 3-acetamido-4-methoxybenzenesulfonate.

Molecular Properties

Compound Name[2,4-bis(2-methylbutan-2-yl)phenyl] 3-acetamido-4-methoxybenzenesulfonate
PubChem CID4524908
Molecular FormulaC25H35NO5S
Molecular Weight461.62 g/mol
Exact Mass461.22
IUPAC Name[2,4-bis(2-methylbutan-2-yl)phenyl] 3-acetamido-4-methoxybenzenesulfonate
SMILESCCC(C)(C)c1ccc(OS(=O)(=O)c2ccc(OC)c(NC(C)=O)c2)c(C(C)(C)CC)c1
InChIInChI=1S/C25H35NO5S/c1-9-24(4,5)18-11-13-22(20(15-18)25(6,7)10-2)31-32(28,29)19-12-14-23(30-8)21(16-19)26-17(3)27/h11-16H,9-10H2,1-8H3,(H,26,27)
InChIKeyNKOICDUJTZOBOU-UHFFFAOYSA-N
XLogP5.80
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.62
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [2,4-bis(2-methylbutan-2-yl)phenyl] 3-acetamido-4-methoxybenzenesulfonate with MolForge

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Related Compounds

N-[2-methoxy-5-[(2-methylpropan-2-yl)oxysulfamoyl]phenyl]acetamide
CID 82725075
N-[5-[[(2S)-butan-2-yl]sulfamoyl]-2-methoxyphenyl]acetamide
CID 8777670
N-[5-[2-(4-tert-butylphenoxy)ethylsulfamoyl]-2-methoxyphenyl]acetamide
CID 8801525
[2-tert-butyl-4-(2-methylbutan-2-yl)phenyl] methyl carbonate
CID 138660138
N-[2-methoxy-5-(pentylsulfamoyl)phenyl]acetamide
CID 8777676
(Z)-N-(2-methoxy-5-sulfamoylphenyl)-2-methylpent-2-enamide
CID 60549995
(2-acetamidophenyl) 4-tert-butylbenzenesulfonate
CID 12936663
3-amino-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-methoxybenzenesulfonamide
CID 4191630
N-[5-[[(2S)-1-hydroxybutan-2-yl]sulfamoyl]-2-methoxyphenyl]acetamide
CID 104981838
methyl 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-5-(methoxymethyl)benzoate
CID 19373458
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(2-methylphenyl)acetamide
CID 3587302
N-[5-(furan-2-ylmethylsulfamoyl)-2-methoxyphenyl]acetamide
CID 2991258

Frequently Asked Questions

What is the IUPAC name of [2,4-bis(2-methylbutan-2-yl)phenyl] 3-acetamido-4-methoxybenzenesulfonate?
The IUPAC name of [2,4-bis(2-methylbutan-2-yl)phenyl] 3-acetamido-4-methoxybenzenesulfonate (CID 4524908) is [2,4-bis(2-methylbutan-2-yl)phenyl] 3-acetamido-4-methoxybenzenesulfonate.
What is the SMILES notation for [2,4-bis(2-methylbutan-2-yl)phenyl] 3-acetamido-4-methoxybenzenesulfonate?
The canonical SMILES for [2,4-bis(2-methylbutan-2-yl)phenyl] 3-acetamido-4-methoxybenzenesulfonate is CCC(C)(C)c1ccc(OS(=O)(=O)c2ccc(OC)c(NC(C)=O)c2)c(C(C)(C)CC)c1.
What is the InChIKey of [2,4-bis(2-methylbutan-2-yl)phenyl] 3-acetamido-4-methoxybenzenesulfonate?
The InChIKey is NKOICDUJTZOBOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35NO5S/c1-9-24(4,5)18-11-13-22(20(15-18)25(6,7)10-2)31-32(28,29)19-12-14-23(30-8)21(16-19)26-17(3)27/h11-16H,9-10H2,1-8H3,(H,26,27).
What are the key properties of [2,4-bis(2-methylbutan-2-yl)phenyl] 3-acetamido-4-methoxybenzenesulfonate?
[2,4-bis(2-methylbutan-2-yl)phenyl] 3-acetamido-4-methoxybenzenesulfonate has a molecular weight of 461.62 g/mol, XLogP of 5.80, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-bis(2-methylbutan-2-yl)phenyl] 3-acetamido-4-methoxybenzenesulfonate is sourced from PubChem (CID 4524908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).