2-(hydroxymethyl)-N-(4-propan-2-yloxybutyl)benzenesulfonamide

C14H23NO4S — CID 106014448

IUPAC2-(hydroxymethyl)-N-(4-propan-2-yloxybutyl)benzenesulfonamide
SMILESCC(C)OCCCCNS(=O)(=O)c1ccccc1CO
InChIInChI=1S/C14H23NO4S/c1-12(2)19-10-6-5-9-15-20(17,18)14-8-4-3-7-13(14)11-16/h3-4,7-8,12,15-16H,5-6,9-11H2,1-2H3
InChIKeyLWMPHYUJBXPQQS-UHFFFAOYSA-N
MW301.41 g/mol
LogP1.66
Rot. Bonds9

About 2-(hydroxymethyl)-N-(4-propan-2-yloxybutyl)benzenesulfonamide

2-(hydroxymethyl)-N-(4-propan-2-yloxybutyl)benzenesulfonamide (PubChem CID 106014448) has the molecular formula C14H23NO4S and a molecular weight of 301.41 g/mol. Its IUPAC name is 2-(hydroxymethyl)-N-(4-propan-2-yloxybutyl)benzenesulfonamide.

Molecular Properties

Compound Name2-(hydroxymethyl)-N-(4-propan-2-yloxybutyl)benzenesulfonamide
PubChem CID106014448
Molecular FormulaC14H23NO4S
Molecular Weight301.41 g/mol
Exact Mass301.13
IUPAC Name2-(hydroxymethyl)-N-(4-propan-2-yloxybutyl)benzenesulfonamide
SMILESCC(C)OCCCCNS(=O)(=O)c1ccccc1CO
InChIInChI=1S/C14H23NO4S/c1-12(2)19-10-6-5-9-15-20(17,18)14-8-4-3-7-13(14)11-16/h3-4,7-8,12,15-16H,5-6,9-11H2,1-2H3
InChIKeyLWMPHYUJBXPQQS-UHFFFAOYSA-N
XLogP1.66
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(hydroxymethyl)-N-(3-methylbutyl)benzenesulfonamide
CID 114132450
4-fluoro-3-(hydroxymethyl)-N-(4-propan-2-yloxybutyl)benzenesulfonamide
CID 106014466
5-(hydroxymethyl)-2-methyl-N-(4-propan-2-yloxybutyl)furan-3-sulfonamide
CID 106014493
2-(aminomethyl)-3-fluoro-N-(4-propan-2-yloxybutyl)benzenesulfonamide
CID 106016295
4-hydroxy-N-(4-propan-2-yloxybutyl)benzenesulfonamide
CID 106011750
methyl 2-(2-propan-2-yloxyethylsulfamoyl)benzoate
CID 104600714
4-bromo-2-fluoro-N-(4-propan-2-yloxybutyl)benzenesulfonamide
CID 104919595
4-(aminomethyl)-2-chloro-N-(4-propan-2-yloxybutyl)benzenesulfonamide
CID 106016293
5-bromo-2-methyl-N-(3-propan-2-yloxypropyl)benzenesulfonamide
CID 33143864
4-ethyl-3-(2-propan-2-yloxyethylsulfamoyl)benzoic acid
CID 104759141
5-(4-propan-2-yloxybutylsulfamoyl)thiophene-2-carboxylic acid
CID 106003735
5-(4-propan-2-yloxybutylsulfamoyl)furan-2-carboxylic acid
CID 106003753

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-N-(4-propan-2-yloxybutyl)benzenesulfonamide?
The IUPAC name of 2-(hydroxymethyl)-N-(4-propan-2-yloxybutyl)benzenesulfonamide (CID 106014448) is 2-(hydroxymethyl)-N-(4-propan-2-yloxybutyl)benzenesulfonamide.
What is the SMILES notation for 2-(hydroxymethyl)-N-(4-propan-2-yloxybutyl)benzenesulfonamide?
The canonical SMILES for 2-(hydroxymethyl)-N-(4-propan-2-yloxybutyl)benzenesulfonamide is CC(C)OCCCCNS(=O)(=O)c1ccccc1CO.
What is the InChIKey of 2-(hydroxymethyl)-N-(4-propan-2-yloxybutyl)benzenesulfonamide?
The InChIKey is LWMPHYUJBXPQQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO4S/c1-12(2)19-10-6-5-9-15-20(17,18)14-8-4-3-7-13(14)11-16/h3-4,7-8,12,15-16H,5-6,9-11H2,1-2H3.
What are the key properties of 2-(hydroxymethyl)-N-(4-propan-2-yloxybutyl)benzenesulfonamide?
2-(hydroxymethyl)-N-(4-propan-2-yloxybutyl)benzenesulfonamide has a molecular weight of 301.41 g/mol, XLogP of 1.66, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-N-(4-propan-2-yloxybutyl)benzenesulfonamide is sourced from PubChem (CID 106014448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).