4-[4-oxo-4-(2-phenylethylamino)butyl]benzenesulfonic acid

C18H21NO4S — CID 23037515

IUPAC4-[4-oxo-4-(2-phenylethylamino)butyl]benzenesulfonic acid
SMILESO=C(CCCc1ccc(S(=O)(=O)O)cc1)NCCc1ccccc1
InChIInChI=1S/C18H21NO4S/c20-18(19-14-13-15-5-2-1-3-6-15)8-4-7-16-9-11-17(12-10-16)24(21,22)23/h1-3,5-6,9-12H,4,7-8,13-14H2,(H,19,20)(H,21,22,23)
InChIKeyKZMBFJVWTFROSN-UHFFFAOYSA-N
MW347.44 g/mol
LogP2.61
Rot. Bonds8

About 4-[4-oxo-4-(2-phenylethylamino)butyl]benzenesulfonic acid

4-[4-oxo-4-(2-phenylethylamino)butyl]benzenesulfonic acid (PubChem CID 23037515) has the molecular formula C18H21NO4S and a molecular weight of 347.44 g/mol. Its IUPAC name is 4-[4-oxo-4-(2-phenylethylamino)butyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[4-oxo-4-(2-phenylethylamino)butyl]benzenesulfonic acid
PubChem CID23037515
Molecular FormulaC18H21NO4S
Molecular Weight347.44 g/mol
Exact Mass347.12
IUPAC Name4-[4-oxo-4-(2-phenylethylamino)butyl]benzenesulfonic acid
SMILESO=C(CCCc1ccc(S(=O)(=O)O)cc1)NCCc1ccccc1
InChIInChI=1S/C18H21NO4S/c20-18(19-14-13-15-5-2-1-3-6-15)8-4-7-16-9-11-17(12-10-16)24(21,22)23/h1-3,5-6,9-12H,4,7-8,13-14H2,(H,19,20)(H,21,22,23)
InChIKeyKZMBFJVWTFROSN-UHFFFAOYSA-N
XLogP2.61
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-phenyl-N-(2-phenylethyl)butanamide;propane
CID 143447835
N-[2-(4-fluorophenyl)ethyl]-4-phenylbutanamide
CID 2288121
N-[2-[4-(dimethylsulfamoyl)phenyl]ethyl]-5-phenylpentanamide
CID 142727630
5-(4-bromophenyl)-N-(2-phenylethyl)pentanamide
CID 55752390
8-(4-phenylbutanoylamino)octanoic acid
CID 71129906
N-(2-phenylethyl)-4-pyridin-3-ylbutanamide
CID 110410890
1-(4-phenylbutyl)-3-[2-(4-sulfamoylphenyl)ethyl]urea
CID 118398414
3-(4-acetamidophenyl)sulfonyl-N-(2-phenylethyl)propanamide
CID 110410830
6-chloro-N-(2-phenylethyl)hexanamide
CID 154710700
6-oxo-6-(3-phenylpropylamino)hexanoic acid
CID 60913632
4-(2-acetamidoethyl)benzenesulfonic acid;hydrochloride
CID 174437007
4-phenyl-N-[2-(2-phenylpyrimidin-5-yl)ethyl]butanamide
CID 91813375

Frequently Asked Questions

What is the IUPAC name of 4-[4-oxo-4-(2-phenylethylamino)butyl]benzenesulfonic acid?
The IUPAC name of 4-[4-oxo-4-(2-phenylethylamino)butyl]benzenesulfonic acid (CID 23037515) is 4-[4-oxo-4-(2-phenylethylamino)butyl]benzenesulfonic acid.
What is the SMILES notation for 4-[4-oxo-4-(2-phenylethylamino)butyl]benzenesulfonic acid?
The canonical SMILES for 4-[4-oxo-4-(2-phenylethylamino)butyl]benzenesulfonic acid is O=C(CCCc1ccc(S(=O)(=O)O)cc1)NCCc1ccccc1.
What is the InChIKey of 4-[4-oxo-4-(2-phenylethylamino)butyl]benzenesulfonic acid?
The InChIKey is KZMBFJVWTFROSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4S/c20-18(19-14-13-15-5-2-1-3-6-15)8-4-7-16-9-11-17(12-10-16)24(21,22)23/h1-3,5-6,9-12H,4,7-8,13-14H2,(H,19,20)(H,21,22,23).
What are the key properties of 4-[4-oxo-4-(2-phenylethylamino)butyl]benzenesulfonic acid?
4-[4-oxo-4-(2-phenylethylamino)butyl]benzenesulfonic acid has a molecular weight of 347.44 g/mol, XLogP of 2.61, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-oxo-4-(2-phenylethylamino)butyl]benzenesulfonic acid is sourced from PubChem (CID 23037515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).