N-(5-hydroxypentyl)-4-(4-isocyanophenyl)benzenesulfonamide

C18H20N2O3S — CID 59728337

IUPACN-(5-hydroxypentyl)-4-(4-isocyanophenyl)benzenesulfonamide
SMILES[C-]#[N+]c1ccc(-c2ccc(S(=O)(=O)NCCCCCO)cc2)cc1
InChIInChI=1S/C18H20N2O3S/c1-19-17-9-5-15(6-10-17)16-7-11-18(12-8-16)24(22,23)20-13-3-2-4-14-21/h5-12,20-21H,2-4,13-14H2
InChIKeyOSUREGIRYACIDX-UHFFFAOYSA-N
MW344.44 g/mol
LogP3.35
Rot. Bonds8

About N-(5-hydroxypentyl)-4-(4-isocyanophenyl)benzenesulfonamide

N-(5-hydroxypentyl)-4-(4-isocyanophenyl)benzenesulfonamide (PubChem CID 59728337) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is N-(5-hydroxypentyl)-4-(4-isocyanophenyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(5-hydroxypentyl)-4-(4-isocyanophenyl)benzenesulfonamide
PubChem CID59728337
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC NameN-(5-hydroxypentyl)-4-(4-isocyanophenyl)benzenesulfonamide
SMILES[C-]#[N+]c1ccc(-c2ccc(S(=O)(=O)NCCCCCO)cc2)cc1
InChIInChI=1S/C18H20N2O3S/c1-19-17-9-5-15(6-10-17)16-7-11-18(12-8-16)24(22,23)20-13-3-2-4-14-21/h5-12,20-21H,2-4,13-14H2
InChIKeyOSUREGIRYACIDX-UHFFFAOYSA-N
XLogP3.35
TPSA70.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-(5-hydroxypentyl)benzenesulfonamide
CID 107316374
N-(4-hydroxybutyl)-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 11682252
N-(4-hydroxybutyl)-4-[4-(trifluoromethoxy)phenyl]benzenesulfonamide
CID 11509340
[4-[4-(4-hydroxybutylsulfamoyl)phenyl]phenyl] acetate
CID 11552296
4-(5-hydroxypentylsulfamoyl)benzamide
CID 107319438
N-(4-hydroxybutyl)-4-(2-nitrosophenyl)benzenesulfonamide
CID 89125727
4-(4-bromo-2-fluorophenyl)-N-(5-hydroxypentyl)benzenesulfonamide
CID 143148426
4-methyl-N-[10-[(4-methylphenyl)sulfonylamino]decyl]benzenesulfonamide
CID 12715316
4-N-(3-hydroxypropyl)-1-N-methylbenzene-1,4-disulfonamide
CID 43501515
4-chloro-N-(3-hydroxypropyl)benzenesulfonamide
CID 5127490
6-chloro-N-(5-hydroxypentyl)pyridine-3-sulfonamide
CID 107317222
methyl 4-(4-hydroxybutylsulfamoyl)benzoate
CID 106844012

Frequently Asked Questions

What is the IUPAC name of N-(5-hydroxypentyl)-4-(4-isocyanophenyl)benzenesulfonamide?
The IUPAC name of N-(5-hydroxypentyl)-4-(4-isocyanophenyl)benzenesulfonamide (CID 59728337) is N-(5-hydroxypentyl)-4-(4-isocyanophenyl)benzenesulfonamide.
What is the SMILES notation for N-(5-hydroxypentyl)-4-(4-isocyanophenyl)benzenesulfonamide?
The canonical SMILES for N-(5-hydroxypentyl)-4-(4-isocyanophenyl)benzenesulfonamide is [C-]#[N+]c1ccc(-c2ccc(S(=O)(=O)NCCCCCO)cc2)cc1.
What is the InChIKey of N-(5-hydroxypentyl)-4-(4-isocyanophenyl)benzenesulfonamide?
The InChIKey is OSUREGIRYACIDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S/c1-19-17-9-5-15(6-10-17)16-7-11-18(12-8-16)24(22,23)20-13-3-2-4-14-21/h5-12,20-21H,2-4,13-14H2.
What are the key properties of N-(5-hydroxypentyl)-4-(4-isocyanophenyl)benzenesulfonamide?
N-(5-hydroxypentyl)-4-(4-isocyanophenyl)benzenesulfonamide has a molecular weight of 344.44 g/mol, XLogP of 3.35, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-hydroxypentyl)-4-(4-isocyanophenyl)benzenesulfonamide is sourced from PubChem (CID 59728337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).