3-cyano-N-(4-hydroxybutyl)benzenesulfonamide

C11H14N2O3S — CID 106842266

IUPAC3-cyano-N-(4-hydroxybutyl)benzenesulfonamide
SMILESN#Cc1cccc(S(=O)(=O)NCCCCO)c1
InChIInChI=1S/C11H14N2O3S/c12-9-10-4-3-5-11(8-10)17(15,16)13-6-1-2-7-14/h3-5,8,13-14H,1-2,6-7H2
InChIKeyMXZUPVSDZMAQAH-UHFFFAOYSA-N
MW254.31 g/mol
LogP0.61
Rot. Bonds6

About 3-cyano-N-(4-hydroxybutyl)benzenesulfonamide

3-cyano-N-(4-hydroxybutyl)benzenesulfonamide (PubChem CID 106842266) has the molecular formula C11H14N2O3S and a molecular weight of 254.31 g/mol. Its IUPAC name is 3-cyano-N-(4-hydroxybutyl)benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-N-(4-hydroxybutyl)benzenesulfonamide
PubChem CID106842266
Molecular FormulaC11H14N2O3S
Molecular Weight254.31 g/mol
Exact Mass254.07
IUPAC Name3-cyano-N-(4-hydroxybutyl)benzenesulfonamide
SMILESN#Cc1cccc(S(=O)(=O)NCCCCO)c1
InChIInChI=1S/C11H14N2O3S/c12-9-10-4-3-5-11(8-10)17(15,16)13-6-1-2-7-14/h3-5,8,13-14H,1-2,6-7H2
InChIKeyMXZUPVSDZMAQAH-UHFFFAOYSA-N
XLogP0.61
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 50.61
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

3-cyano-N-(2-hydroxyethyl)benzenesulfonamide
CID 43502071
3-cyano-N-pentylbenzenesulfonamide
CID 3575653
2-[(3-cyanophenyl)sulfonylamino]acetic acid
CID 3796207
3-chloro-N-(5-hydroxypentyl)benzenesulfonamide
CID 69467627
3-cyano-N-[3-(2-methoxyethoxy)propyl]benzenesulfonamide
CID 47121937
4-[(3-cyanophenyl)sulfonylamino]-N-cyclopropylbutanamide
CID 112727914
3-cyano-N-[[4-(hydroxymethyl)phenyl]methyl]benzenesulfonamide
CID 107232055
3-cyano-N-(3-piperazin-1-ylpropyl)benzenesulfonamide;dihydrochloride
CID 119994501
4-cyano-N-(4-hydroxybutyl)-2-methylbenzenesulfonamide
CID 106997450
4-[(3-cyanophenyl)sulfonylamino]-2-methylbutanoic acid
CID 80540461
3-cyano-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]benzenesulfonamide
CID 114749959
3-cyano-N-(2-cyclopropyl-2-oxoethyl)benzenesulfonamide
CID 75399111

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-(4-hydroxybutyl)benzenesulfonamide?
The IUPAC name of 3-cyano-N-(4-hydroxybutyl)benzenesulfonamide (CID 106842266) is 3-cyano-N-(4-hydroxybutyl)benzenesulfonamide.
What is the SMILES notation for 3-cyano-N-(4-hydroxybutyl)benzenesulfonamide?
The canonical SMILES for 3-cyano-N-(4-hydroxybutyl)benzenesulfonamide is N#Cc1cccc(S(=O)(=O)NCCCCO)c1.
What is the InChIKey of 3-cyano-N-(4-hydroxybutyl)benzenesulfonamide?
The InChIKey is MXZUPVSDZMAQAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3S/c12-9-10-4-3-5-11(8-10)17(15,16)13-6-1-2-7-14/h3-5,8,13-14H,1-2,6-7H2.
What are the key properties of 3-cyano-N-(4-hydroxybutyl)benzenesulfonamide?
3-cyano-N-(4-hydroxybutyl)benzenesulfonamide has a molecular weight of 254.31 g/mol, XLogP of 0.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-(4-hydroxybutyl)benzenesulfonamide is sourced from PubChem (CID 106842266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).