N-(5-tert-butyl-4-hexadecoxy-2-hydroxyphenyl)benzenesulfonamide

C32H51NO4S — CID 19747071

IUPACN-(5-tert-butyl-4-hexadecoxy-2-hydroxyphenyl)benzenesulfonamide
SMILESCCCCCCCCCCCCCCCCOc1cc(O)c(NS(=O)(=O)c2ccccc2)cc1C(C)(C)C
InChIInChI=1S/C32H51NO4S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-37-31-26-30(34)29(25-28(31)32(2,3)4)33-38(35,36)27-22-19-18-20-23-27/h18-20,22-23,25-26,33-34H,5-17,21,24H2,1-4H3
InChIKeyZPOCZBLVSDSHKM-UHFFFAOYSA-N
MW545.83 g/mol
LogP9.35
Rot. Bonds19

About N-(5-tert-butyl-4-hexadecoxy-2-hydroxyphenyl)benzenesulfonamide

N-(5-tert-butyl-4-hexadecoxy-2-hydroxyphenyl)benzenesulfonamide (PubChem CID 19747071) has the molecular formula C32H51NO4S and a molecular weight of 545.83 g/mol. Its IUPAC name is N-(5-tert-butyl-4-hexadecoxy-2-hydroxyphenyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(5-tert-butyl-4-hexadecoxy-2-hydroxyphenyl)benzenesulfonamide
PubChem CID19747071
Molecular FormulaC32H51NO4S
Molecular Weight545.83 g/mol
Exact Mass545.35
IUPAC NameN-(5-tert-butyl-4-hexadecoxy-2-hydroxyphenyl)benzenesulfonamide
SMILESCCCCCCCCCCCCCCCCOc1cc(O)c(NS(=O)(=O)c2ccccc2)cc1C(C)(C)C
InChIInChI=1S/C32H51NO4S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-37-31-26-30(34)29(25-28(31)32(2,3)4)33-38(35,36)27-22-19-18-20-23-27/h18-20,22-23,25-26,33-34H,5-17,21,24H2,1-4H3
InChIKeyZPOCZBLVSDSHKM-UHFFFAOYSA-N
XLogP9.35
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.83
LogP ≤ 59.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-2-(benzenesulfonyl)-4-tert-butyl-5-hexadecoxyphenol
CID 88520668
4-dodecoxy-N-(2-hydroxyphenyl)benzenesulfonamide
CID 22486758
5-amino-N-(5-tert-butyl-4-hexadecyl-2-hydroxyphenyl)-2-(2-methoxyethoxy)benzenesulfonamide
CID 20535003
2-amino-5-tert-butyl-4-hexadecoxyphenol
CID 13076762
N-[2-chloro-5-[(2-octadecoxyphenyl)sulfamoyl]phenyl]-4,4-dimethyl-3-oxopentanamide
CID 3091423
1-tert-butyl-2-heptoxybenzene
CID 64763672
N-(3,4-dihydroxyphenyl)-4-octadecoxybenzenesulfonamide
CID 71344674
benzene-1,2-diol;2-hexoxyphenol
CID 70150520
3-[(5-cyano-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-N-[5-hexadecoxy-2-hydroxy-4-(2,4,4-trimethylpentan-2-yl)phenyl]-4-(2-methoxyethoxy)benzenesulfonamide
CID 136825121
2-tridecoxyphenol
CID 67178320
2-[(2-butoxy-5-tert-butylphenyl)sulfonylamino]benzoic acid
CID 16645134
methyl 2-[(4-hexadecoxyphenyl)sulfonylamino]benzoate
CID 15002142

Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-4-hexadecoxy-2-hydroxyphenyl)benzenesulfonamide?
The IUPAC name of N-(5-tert-butyl-4-hexadecoxy-2-hydroxyphenyl)benzenesulfonamide (CID 19747071) is N-(5-tert-butyl-4-hexadecoxy-2-hydroxyphenyl)benzenesulfonamide.
What is the SMILES notation for N-(5-tert-butyl-4-hexadecoxy-2-hydroxyphenyl)benzenesulfonamide?
The canonical SMILES for N-(5-tert-butyl-4-hexadecoxy-2-hydroxyphenyl)benzenesulfonamide is CCCCCCCCCCCCCCCCOc1cc(O)c(NS(=O)(=O)c2ccccc2)cc1C(C)(C)C.
What is the InChIKey of N-(5-tert-butyl-4-hexadecoxy-2-hydroxyphenyl)benzenesulfonamide?
The InChIKey is ZPOCZBLVSDSHKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H51NO4S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-37-31-26-30(34)29(25-28(31)32(2,3)4)33-38(35,36)27-22-19-18-20-23-27/h18-20,22-23,25-26,33-34H,5-17,21,24H2,1-4H3.
What are the key properties of N-(5-tert-butyl-4-hexadecoxy-2-hydroxyphenyl)benzenesulfonamide?
N-(5-tert-butyl-4-hexadecoxy-2-hydroxyphenyl)benzenesulfonamide has a molecular weight of 545.83 g/mol, XLogP of 9.35, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-tert-butyl-4-hexadecoxy-2-hydroxyphenyl)benzenesulfonamide is sourced from PubChem (CID 19747071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).