4-hexyl-N-(1-hydroxy-2-methylpropan-2-yl)benzenesulfonamide

C16H27NO3S — CID 84556988

IUPAC4-hexyl-N-(1-hydroxy-2-methylpropan-2-yl)benzenesulfonamide
SMILESCCCCCCc1ccc(S(=O)(=O)NC(C)(C)CO)cc1
InChIInChI=1S/C16H27NO3S/c1-4-5-6-7-8-14-9-11-15(12-10-14)21(19,20)17-16(2,3)13-18/h9-12,17-18H,4-8,13H2,1-3H3
InChIKeyIMRHWMQLHCOGDR-UHFFFAOYSA-N
MW313.46 g/mol
LogP2.86
Rot. Bonds9

About 4-hexyl-N-(1-hydroxy-2-methylpropan-2-yl)benzenesulfonamide

4-hexyl-N-(1-hydroxy-2-methylpropan-2-yl)benzenesulfonamide (PubChem CID 84556988) has the molecular formula C16H27NO3S and a molecular weight of 313.46 g/mol. Its IUPAC name is 4-hexyl-N-(1-hydroxy-2-methylpropan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-hexyl-N-(1-hydroxy-2-methylpropan-2-yl)benzenesulfonamide
PubChem CID84556988
Molecular FormulaC16H27NO3S
Molecular Weight313.46 g/mol
Exact Mass313.17
IUPAC Name4-hexyl-N-(1-hydroxy-2-methylpropan-2-yl)benzenesulfonamide
SMILESCCCCCCc1ccc(S(=O)(=O)NC(C)(C)CO)cc1
InChIInChI=1S/C16H27NO3S/c1-4-5-6-7-8-14-9-11-15(12-10-14)21(19,20)17-16(2,3)13-18/h9-12,17-18H,4-8,13H2,1-3H3
InChIKeyIMRHWMQLHCOGDR-UHFFFAOYSA-N
XLogP2.86
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.46
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methylbutan-2-yl)-4-propylbenzenesulfonamide
CID 19682071
4-nonylbenzenesulfonate
CID 15764481
4-icosylbenzenesulfonate
CID 59513322
N-tert-butyl-4-(3-hydroxypropyl)benzenesulfonamide
CID 39371133
barium(2+);bis(4-tetracontylbenzenesulfonate)
CID 101306566
4-heptacosylbenzenesulfonic acid
CID 101306334
potassium 4-heptylbenzenesulfonate
CID 23687482
4-octatriacontylbenzenesulfonic acid
CID 101306527
barium(2+);bis(4-pentacosylbenzenesulfonate)
CID 101306304
sodium 4-pentatetracontylbenzenesulfonate
CID 101306653
zinc bis(4-undecylbenzenesulfonate)
CID 101317785
4-pentatetracontylbenzenesulfonic acid
CID 101306652

Frequently Asked Questions

What is the IUPAC name of 4-hexyl-N-(1-hydroxy-2-methylpropan-2-yl)benzenesulfonamide?
The IUPAC name of 4-hexyl-N-(1-hydroxy-2-methylpropan-2-yl)benzenesulfonamide (CID 84556988) is 4-hexyl-N-(1-hydroxy-2-methylpropan-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-hexyl-N-(1-hydroxy-2-methylpropan-2-yl)benzenesulfonamide?
The canonical SMILES for 4-hexyl-N-(1-hydroxy-2-methylpropan-2-yl)benzenesulfonamide is CCCCCCc1ccc(S(=O)(=O)NC(C)(C)CO)cc1.
What is the InChIKey of 4-hexyl-N-(1-hydroxy-2-methylpropan-2-yl)benzenesulfonamide?
The InChIKey is IMRHWMQLHCOGDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3S/c1-4-5-6-7-8-14-9-11-15(12-10-14)21(19,20)17-16(2,3)13-18/h9-12,17-18H,4-8,13H2,1-3H3.
What are the key properties of 4-hexyl-N-(1-hydroxy-2-methylpropan-2-yl)benzenesulfonamide?
4-hexyl-N-(1-hydroxy-2-methylpropan-2-yl)benzenesulfonamide has a molecular weight of 313.46 g/mol, XLogP of 2.86, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexyl-N-(1-hydroxy-2-methylpropan-2-yl)benzenesulfonamide is sourced from PubChem (CID 84556988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).