2-octadecoxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfonamide

C32H59NO3S — CID 19993441

IUPAC2-octadecoxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfonamide
SMILESCCCCCCCCCCCCCCCCCCOc1ccc(C(C)(C)CC(C)(C)C)cc1S(N)(=O)=O
InChIInChI=1S/C32H59NO3S/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-36-29-24-23-28(26-30(29)37(33,34)35)32(5,6)27-31(2,3)4/h23-24,26H,7-22,25,27H2,1-6H3,(H2,33,34,35)
InChIKeyFACVBBXCTNCPMG-UHFFFAOYSA-N
MW537.90 g/mol
LogP9.69
Rot. Bonds21

About 2-octadecoxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfonamide

2-octadecoxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfonamide (PubChem CID 19993441) has the molecular formula C32H59NO3S and a molecular weight of 537.90 g/mol. Its IUPAC name is 2-octadecoxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-octadecoxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfonamide
PubChem CID19993441
Molecular FormulaC32H59NO3S
Molecular Weight537.90 g/mol
Exact Mass537.42
IUPAC Name2-octadecoxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfonamide
SMILESCCCCCCCCCCCCCCCCCCOc1ccc(C(C)(C)CC(C)(C)C)cc1S(N)(=O)=O
InChIInChI=1S/C32H59NO3S/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-36-29-24-23-28(26-30(29)37(33,34)35)32(5,6)27-31(2,3)4/h23-24,26H,7-22,25,27H2,1-6H3,(H2,33,34,35)
InChIKeyFACVBBXCTNCPMG-UHFFFAOYSA-N
XLogP9.69
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.90
LogP ≤ 59.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1-octoxy-4-(2,4,4-trimethylpentan-2-yl)benzene
CID 20589144
2-hexoxy-5-methylbenzenesulfonamide
CID 43164499
5-(2-methylheptan-2-yl)-2-octoxybenzenesulfonic acid
CID 54274624
sodium 2-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]sulfonylamino]ethanesulfinate
CID 23680989
4-[2-butoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]sulfonylbutanoic acid
CID 53439952
ethyl 4-[2-methylsulfonyl-4-(2,4,4-trimethylpentan-2-yl)phenoxy]butanoate;1-methylsulfanyldodecane;methylsulfonylmethane
CID 159536215
1,4-dioctoxy-2,5-bis(2,4,4-trimethylpentan-2-yl)benzene
CID 71404525
2-butoxy-5-chlorobenzenesulfonamide
CID 62103523
3-bromo-4-nonoxybenzenesulfonamide
CID 43342292
4-amino-3-hexoxybenzenesulfonamide
CID 82898886
4-dodecoxynaphthalene-1-sulfonamide
CID 54239481
3-fluoro-4-octoxybenzenesulfonamide
CID 43342399

Frequently Asked Questions

What is the IUPAC name of 2-octadecoxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfonamide?
The IUPAC name of 2-octadecoxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfonamide (CID 19993441) is 2-octadecoxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfonamide.
What is the SMILES notation for 2-octadecoxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfonamide?
The canonical SMILES for 2-octadecoxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfonamide is CCCCCCCCCCCCCCCCCCOc1ccc(C(C)(C)CC(C)(C)C)cc1S(N)(=O)=O.
What is the InChIKey of 2-octadecoxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfonamide?
The InChIKey is FACVBBXCTNCPMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H59NO3S/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-36-29-24-23-28(26-30(29)37(33,34)35)32(5,6)27-31(2,3)4/h23-24,26H,7-22,25,27H2,1-6H3,(H2,33,34,35).
What are the key properties of 2-octadecoxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfonamide?
2-octadecoxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfonamide has a molecular weight of 537.90 g/mol, XLogP of 9.69, 21 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octadecoxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfonamide is sourced from PubChem (CID 19993441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).