4-acetyl-N-[3-(2-ethylhexoxy)propyl]benzenesulfonamide

C19H31NO4S — CID 3722242

IUPAC4-acetyl-N-[3-(2-ethylhexoxy)propyl]benzenesulfonamide
SMILESCCCCC(CC)COCCCNS(=O)(=O)c1ccc(C(C)=O)cc1
InChIInChI=1S/C19H31NO4S/c1-4-6-8-17(5-2)15-24-14-7-13-20-25(22,23)19-11-9-18(10-12-19)16(3)21/h9-12,17,20H,4-8,13-15H2,1-3H3
InChIKeyNTAPCPWQDHGRHK-UHFFFAOYSA-N
MW369.53 g/mol
LogP3.79
Rot. Bonds13

About 4-acetyl-N-[3-(2-ethylhexoxy)propyl]benzenesulfonamide

4-acetyl-N-[3-(2-ethylhexoxy)propyl]benzenesulfonamide (PubChem CID 3722242) has the molecular formula C19H31NO4S and a molecular weight of 369.53 g/mol. Its IUPAC name is 4-acetyl-N-[3-(2-ethylhexoxy)propyl]benzenesulfonamide.

Molecular Properties

Compound Name4-acetyl-N-[3-(2-ethylhexoxy)propyl]benzenesulfonamide
PubChem CID3722242
Molecular FormulaC19H31NO4S
Molecular Weight369.53 g/mol
Exact Mass369.20
IUPAC Name4-acetyl-N-[3-(2-ethylhexoxy)propyl]benzenesulfonamide
SMILESCCCCC(CC)COCCCNS(=O)(=O)c1ccc(C(C)=O)cc1
InChIInChI=1S/C19H31NO4S/c1-4-6-8-17(5-2)15-24-14-7-13-20-25(22,23)19-11-9-18(10-12-19)16(3)21/h9-12,17,20H,4-8,13-15H2,1-3H3
InChIKeyNTAPCPWQDHGRHK-UHFFFAOYSA-N
XLogP3.79
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.53
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(2-ethylhexoxy)propyl]-4-methoxybenzenesulfonamide
CID 3432090
4-acetyl-N-propylbenzenesulfonamide
CID 2064043
2,4-dichloro-N-[3-(2-ethylhexoxy)propyl]benzenesulfonamide
CID 3812613
N-[3-(2-ethylhexoxy)propyl]-1-(2-nitrophenyl)methanesulfonamide
CID 3440152
N-[4-(3-propoxypropylsulfamoyl)phenyl]acetamide
CID 3728268
4-acetyl-N-(3-hydroxybutyl)benzenesulfonamide
CID 64911235
4-(butylsulfamoyl)benzoyl chloride
CID 91736822
4-acetyl-N-(2-chloroethyl)benzenesulfonamide
CID 61286446
(2S)-4-[(4-acetylphenyl)sulfonylamino]-2-hydroxybutanoic acid
CID 104934017
4-acetyl-N-[2-(2-hydroxyethyl)pentyl]benzenesulfonamide
CID 103836399
4-[2-[2-(2-ethylhexoxy)ethoxy]ethoxy]benzenesulfonic acid
CID 90129308
4-acetyl-N-(2,2-dimethoxyethyl)benzenesulfonamide
CID 60643280

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[3-(2-ethylhexoxy)propyl]benzenesulfonamide?
The IUPAC name of 4-acetyl-N-[3-(2-ethylhexoxy)propyl]benzenesulfonamide (CID 3722242) is 4-acetyl-N-[3-(2-ethylhexoxy)propyl]benzenesulfonamide.
What is the SMILES notation for 4-acetyl-N-[3-(2-ethylhexoxy)propyl]benzenesulfonamide?
The canonical SMILES for 4-acetyl-N-[3-(2-ethylhexoxy)propyl]benzenesulfonamide is CCCCC(CC)COCCCNS(=O)(=O)c1ccc(C(C)=O)cc1.
What is the InChIKey of 4-acetyl-N-[3-(2-ethylhexoxy)propyl]benzenesulfonamide?
The InChIKey is NTAPCPWQDHGRHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO4S/c1-4-6-8-17(5-2)15-24-14-7-13-20-25(22,23)19-11-9-18(10-12-19)16(3)21/h9-12,17,20H,4-8,13-15H2,1-3H3.
What are the key properties of 4-acetyl-N-[3-(2-ethylhexoxy)propyl]benzenesulfonamide?
4-acetyl-N-[3-(2-ethylhexoxy)propyl]benzenesulfonamide has a molecular weight of 369.53 g/mol, XLogP of 3.79, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[3-(2-ethylhexoxy)propyl]benzenesulfonamide is sourced from PubChem (CID 3722242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).