4-hexyl-N-[4-(2-methylpropoxy)phenyl]benzenesulfonamide

C22H31NO3S — CID 84552359

IUPAC4-hexyl-N-[4-(2-methylpropoxy)phenyl]benzenesulfonamide
SMILESCCCCCCc1ccc(S(=O)(=O)Nc2ccc(OCC(C)C)cc2)cc1
InChIInChI=1S/C22H31NO3S/c1-4-5-6-7-8-19-9-15-22(16-10-19)27(24,25)23-20-11-13-21(14-12-20)26-17-18(2)3/h9-16,18,23H,4-8,17H2,1-3H3
InChIKeyZHGXSCOKTZVSAB-UHFFFAOYSA-N
MW389.56 g/mol
LogP5.64
Rot. Bonds11

About 4-hexyl-N-[4-(2-methylpropoxy)phenyl]benzenesulfonamide

4-hexyl-N-[4-(2-methylpropoxy)phenyl]benzenesulfonamide (PubChem CID 84552359) has the molecular formula C22H31NO3S and a molecular weight of 389.56 g/mol. Its IUPAC name is 4-hexyl-N-[4-(2-methylpropoxy)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-hexyl-N-[4-(2-methylpropoxy)phenyl]benzenesulfonamide
PubChem CID84552359
Molecular FormulaC22H31NO3S
Molecular Weight389.56 g/mol
Exact Mass389.20
IUPAC Name4-hexyl-N-[4-(2-methylpropoxy)phenyl]benzenesulfonamide
SMILESCCCCCCc1ccc(S(=O)(=O)Nc2ccc(OCC(C)C)cc2)cc1
InChIInChI=1S/C22H31NO3S/c1-4-5-6-7-8-19-9-15-22(16-10-19)27(24,25)23-20-11-13-21(14-12-20)26-17-18(2)3/h9-16,18,23H,4-8,17H2,1-3H3
InChIKeyZHGXSCOKTZVSAB-UHFFFAOYSA-N
XLogP5.64
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.56
LogP ≤ 55.64
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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Related Compounds

N-(4-anilinophenyl)-4-hexylbenzenesulfonamide
CID 84552335
1-hexyl-3-[4-[[4-[(5S)-5-hydroxy-6-(4-hydroxyphenoxy)hexyl]phenyl]sulfamoyl]phenyl]urea
CID 159473669
4-pentyl-N-[4-(pyridin-2-ylsulfamoyl)phenyl]benzenesulfonamide
CID 3868589
N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-4-(2-methylpropoxy)benzamide
CID 4937097
N-(4-hydroxyphenyl)-4-pentoxybenzenesulfonamide
CID 18515517
N-anthracen-2-yl-4-pentylbenzenesulfonamide
CID 3844846
4-butoxy-N-phenylbenzenesulfonamide
CID 3597057
1-(4-butylphenyl)-3-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]thiourea
CID 19678912
4-hexyl-N-(2-hydroxypropyl)benzenesulfonamide
CID 84558138
N-[4-[(4-butylphenyl)sulfonylamino]phenyl]acetamide
CID 22774827
4-heptoxy-N-[[4-(2-methylpropoxy)phenyl]methyl]aniline
CID 54799736
4-nitro-N-(4-pentoxyphenyl)benzenesulfonamide
CID 19169192

Frequently Asked Questions

What is the IUPAC name of 4-hexyl-N-[4-(2-methylpropoxy)phenyl]benzenesulfonamide?
The IUPAC name of 4-hexyl-N-[4-(2-methylpropoxy)phenyl]benzenesulfonamide (CID 84552359) is 4-hexyl-N-[4-(2-methylpropoxy)phenyl]benzenesulfonamide.
What is the SMILES notation for 4-hexyl-N-[4-(2-methylpropoxy)phenyl]benzenesulfonamide?
The canonical SMILES for 4-hexyl-N-[4-(2-methylpropoxy)phenyl]benzenesulfonamide is CCCCCCc1ccc(S(=O)(=O)Nc2ccc(OCC(C)C)cc2)cc1.
What is the InChIKey of 4-hexyl-N-[4-(2-methylpropoxy)phenyl]benzenesulfonamide?
The InChIKey is ZHGXSCOKTZVSAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO3S/c1-4-5-6-7-8-19-9-15-22(16-10-19)27(24,25)23-20-11-13-21(14-12-20)26-17-18(2)3/h9-16,18,23H,4-8,17H2,1-3H3.
What are the key properties of 4-hexyl-N-[4-(2-methylpropoxy)phenyl]benzenesulfonamide?
4-hexyl-N-[4-(2-methylpropoxy)phenyl]benzenesulfonamide has a molecular weight of 389.56 g/mol, XLogP of 5.64, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexyl-N-[4-(2-methylpropoxy)phenyl]benzenesulfonamide is sourced from PubChem (CID 84552359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).