N-butyl-N-(4-hydroxyphenyl)hexane-1-sulfonamide

C16H27NO3S — CID 18515529

IUPACN-butyl-N-(4-hydroxyphenyl)hexane-1-sulfonamide
SMILESCCCCCCS(=O)(=O)N(CCCC)c1ccc(O)cc1
InChIInChI=1S/C16H27NO3S/c1-3-5-7-8-14-21(19,20)17(13-6-4-2)15-9-11-16(18)12-10-15/h9-12,18H,3-8,13-14H2,1-2H3
InChIKeyZOXVFDXDFSPSGI-UHFFFAOYSA-N
MW313.46 g/mol
LogP3.91
Rot. Bonds10

About N-butyl-N-(4-hydroxyphenyl)hexane-1-sulfonamide

N-butyl-N-(4-hydroxyphenyl)hexane-1-sulfonamide (PubChem CID 18515529) has the molecular formula C16H27NO3S and a molecular weight of 313.46 g/mol. Its IUPAC name is N-butyl-N-(4-hydroxyphenyl)hexane-1-sulfonamide.

Molecular Properties

Compound NameN-butyl-N-(4-hydroxyphenyl)hexane-1-sulfonamide
PubChem CID18515529
Molecular FormulaC16H27NO3S
Molecular Weight313.46 g/mol
Exact Mass313.17
IUPAC NameN-butyl-N-(4-hydroxyphenyl)hexane-1-sulfonamide
SMILESCCCCCCS(=O)(=O)N(CCCC)c1ccc(O)cc1
InChIInChI=1S/C16H27NO3S/c1-3-5-7-8-14-21(19,20)17(13-6-4-2)15-9-11-16(18)12-10-15/h9-12,18H,3-8,13-14H2,1-2H3
InChIKeyZOXVFDXDFSPSGI-UHFFFAOYSA-N
XLogP3.91
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.46
LogP ≤ 53.91
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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Frequently Asked Questions

What is the IUPAC name of N-butyl-N-(4-hydroxyphenyl)hexane-1-sulfonamide?
The IUPAC name of N-butyl-N-(4-hydroxyphenyl)hexane-1-sulfonamide (CID 18515529) is N-butyl-N-(4-hydroxyphenyl)hexane-1-sulfonamide.
What is the SMILES notation for N-butyl-N-(4-hydroxyphenyl)hexane-1-sulfonamide?
The canonical SMILES for N-butyl-N-(4-hydroxyphenyl)hexane-1-sulfonamide is CCCCCCS(=O)(=O)N(CCCC)c1ccc(O)cc1.
What is the InChIKey of N-butyl-N-(4-hydroxyphenyl)hexane-1-sulfonamide?
The InChIKey is ZOXVFDXDFSPSGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3S/c1-3-5-7-8-14-21(19,20)17(13-6-4-2)15-9-11-16(18)12-10-15/h9-12,18H,3-8,13-14H2,1-2H3.
What are the key properties of N-butyl-N-(4-hydroxyphenyl)hexane-1-sulfonamide?
N-butyl-N-(4-hydroxyphenyl)hexane-1-sulfonamide has a molecular weight of 313.46 g/mol, XLogP of 3.91, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-(4-hydroxyphenyl)hexane-1-sulfonamide is sourced from PubChem (CID 18515529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).