4-hexyl-N-(2-propan-2-yloxyphenyl)benzenesulfonamide

C21H29NO3S — CID 84552349

IUPAC4-hexyl-N-(2-propan-2-yloxyphenyl)benzenesulfonamide
SMILESCCCCCCc1ccc(S(=O)(=O)Nc2ccccc2OC(C)C)cc1
InChIInChI=1S/C21H29NO3S/c1-4-5-6-7-10-18-13-15-19(16-14-18)26(23,24)22-20-11-8-9-12-21(20)25-17(2)3/h8-9,11-17,22H,4-7,10H2,1-3H3
InChIKeyIWABJAFRXWQHJA-UHFFFAOYSA-N
MW375.53 g/mol
LogP5.40
Rot. Bonds10

About 4-hexyl-N-(2-propan-2-yloxyphenyl)benzenesulfonamide

4-hexyl-N-(2-propan-2-yloxyphenyl)benzenesulfonamide (PubChem CID 84552349) has the molecular formula C21H29NO3S and a molecular weight of 375.53 g/mol. Its IUPAC name is 4-hexyl-N-(2-propan-2-yloxyphenyl)benzenesulfonamide.

Molecular Properties

Compound Name4-hexyl-N-(2-propan-2-yloxyphenyl)benzenesulfonamide
PubChem CID84552349
Molecular FormulaC21H29NO3S
Molecular Weight375.53 g/mol
Exact Mass375.19
IUPAC Name4-hexyl-N-(2-propan-2-yloxyphenyl)benzenesulfonamide
SMILESCCCCCCc1ccc(S(=O)(=O)Nc2ccccc2OC(C)C)cc1
InChIInChI=1S/C21H29NO3S/c1-4-5-6-7-10-18-13-15-19(16-14-18)26(23,24)22-20-11-8-9-12-21(20)25-17(2)3/h8-9,11-17,22H,4-7,10H2,1-3H3
InChIKeyIWABJAFRXWQHJA-UHFFFAOYSA-N
XLogP5.40
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.53
LogP ≤ 55.40
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

4-fluoro-N-(2-propan-2-yloxyphenyl)benzenesulfonamide
CID 53277912
4-butyl-N-(2-butylphenyl)benzenesulfonamide
CID 22774370
2-[(4-hexylphenyl)sulfonylamino]-4,5-dimethoxybenzoic acid
CID 84552363
N-(4-anilinophenyl)-4-hexylbenzenesulfonamide
CID 84552335
4-butyl-N-(2-phenylsulfanylphenyl)benzenesulfonamide
CID 22202239
N-quinolin-8-yl-4-tridecylbenzenesulfonamide
CID 102007956
4-(2-chloroethyl)-N-(2-ethoxyphenyl)benzenesulfonamide
CID 56690501
2-[(4-butylphenyl)sulfonylamino]benzamide
CID 3869387
4-hexyl-N-[4-(2-methylpropoxy)phenyl]benzenesulfonamide
CID 84552359
4-hexyl-N-(2-hydroxypropyl)benzenesulfonamide
CID 84558138
2-methyl-N-(2-propan-2-yloxyphenyl)benzenesulfonamide
CID 62998202
4-(aminomethyl)-N-(2-ethoxyphenyl)benzenesulfonamide
CID 28546723

Frequently Asked Questions

What is the IUPAC name of 4-hexyl-N-(2-propan-2-yloxyphenyl)benzenesulfonamide?
The IUPAC name of 4-hexyl-N-(2-propan-2-yloxyphenyl)benzenesulfonamide (CID 84552349) is 4-hexyl-N-(2-propan-2-yloxyphenyl)benzenesulfonamide.
What is the SMILES notation for 4-hexyl-N-(2-propan-2-yloxyphenyl)benzenesulfonamide?
The canonical SMILES for 4-hexyl-N-(2-propan-2-yloxyphenyl)benzenesulfonamide is CCCCCCc1ccc(S(=O)(=O)Nc2ccccc2OC(C)C)cc1.
What is the InChIKey of 4-hexyl-N-(2-propan-2-yloxyphenyl)benzenesulfonamide?
The InChIKey is IWABJAFRXWQHJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO3S/c1-4-5-6-7-10-18-13-15-19(16-14-18)26(23,24)22-20-11-8-9-12-21(20)25-17(2)3/h8-9,11-17,22H,4-7,10H2,1-3H3.
What are the key properties of 4-hexyl-N-(2-propan-2-yloxyphenyl)benzenesulfonamide?
4-hexyl-N-(2-propan-2-yloxyphenyl)benzenesulfonamide has a molecular weight of 375.53 g/mol, XLogP of 5.40, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexyl-N-(2-propan-2-yloxyphenyl)benzenesulfonamide is sourced from PubChem (CID 84552349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).