4-(4-propylsulfonylanilino)butan-1-ol

C13H21NO3S — CID 106842632

IUPAC4-(4-propylsulfonylanilino)butan-1-ol
SMILESCCCS(=O)(=O)c1ccc(NCCCCO)cc1
InChIInChI=1S/C13H21NO3S/c1-2-11-18(16,17)13-7-5-12(6-8-13)14-9-3-4-10-15/h5-8,14-15H,2-4,9-11H2,1H3
InChIKeyREBYMLCDQPKOBN-UHFFFAOYSA-N
MW271.38 g/mol
LogP2.05
Rot. Bonds8

About 4-(4-propylsulfonylanilino)butan-1-ol

4-(4-propylsulfonylanilino)butan-1-ol (PubChem CID 106842632) has the molecular formula C13H21NO3S and a molecular weight of 271.38 g/mol. Its IUPAC name is 4-(4-propylsulfonylanilino)butan-1-ol.

Molecular Properties

Compound Name4-(4-propylsulfonylanilino)butan-1-ol
PubChem CID106842632
Molecular FormulaC13H21NO3S
Molecular Weight271.38 g/mol
Exact Mass271.12
IUPAC Name4-(4-propylsulfonylanilino)butan-1-ol
SMILESCCCS(=O)(=O)c1ccc(NCCCCO)cc1
InChIInChI=1S/C13H21NO3S/c1-2-11-18(16,17)13-7-5-12(6-8-13)14-9-3-4-10-15/h5-8,14-15H,2-4,9-11H2,1H3
InChIKeyREBYMLCDQPKOBN-UHFFFAOYSA-N
XLogP2.05
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 52.05
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

6-(4-ethylsulfonylanilino)hexan-1-ol
CID 103867994
N-butyl-4-propylsulfonylaniline
CID 43453437
4-(4-hydroxybutylamino)-N-propylbenzenesulfonamide
CID 106842590
N-ethyl-4-(5-hydroxypentylamino)benzenesulfonamide
CID 107318094
N-(2-chloroethyl)-4-propylsulfonylaniline
CID 65030404
4-ethylsulfonyl-N-pentylaniline
CID 43453358
4-(6-hydroxyhexylamino)-N-methylbenzenesulfonamide
CID 107848765
N-(5-chloro-4-methylpentyl)-4-propylsulfonylaniline
CID 106154661
N-(4-propylsulfonylphenyl)hydroxylamine
CID 130500550
4-(4-hydroxybutylamino)-N-propan-2-ylbenzenesulfonamide
CID 106842517
N-[2-(2-methylprop-2-enoxy)ethyl]-4-propylsulfonylaniline
CID 114468837
4-(3-hydroxypropylamino)-N-methylbenzenesulfonamide
CID 43453851

Frequently Asked Questions

What is the IUPAC name of 4-(4-propylsulfonylanilino)butan-1-ol?
The IUPAC name of 4-(4-propylsulfonylanilino)butan-1-ol (CID 106842632) is 4-(4-propylsulfonylanilino)butan-1-ol.
What is the SMILES notation for 4-(4-propylsulfonylanilino)butan-1-ol?
The canonical SMILES for 4-(4-propylsulfonylanilino)butan-1-ol is CCCS(=O)(=O)c1ccc(NCCCCO)cc1.
What is the InChIKey of 4-(4-propylsulfonylanilino)butan-1-ol?
The InChIKey is REBYMLCDQPKOBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3S/c1-2-11-18(16,17)13-7-5-12(6-8-13)14-9-3-4-10-15/h5-8,14-15H,2-4,9-11H2,1H3.
What are the key properties of 4-(4-propylsulfonylanilino)butan-1-ol?
4-(4-propylsulfonylanilino)butan-1-ol has a molecular weight of 271.38 g/mol, XLogP of 2.05, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-propylsulfonylanilino)butan-1-ol is sourced from PubChem (CID 106842632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).