2-(octylsulfonylamino)-5-(2-phenylethyl)benzoic acid

C23H31NO4S — CID 122178580

IUPAC2-(octylsulfonylamino)-5-(2-phenylethyl)benzoic acid
SMILESCCCCCCCCS(=O)(=O)Nc1ccc(CCc2ccccc2)cc1C(=O)O
InChIInChI=1S/C23H31NO4S/c1-2-3-4-5-6-10-17-29(27,28)24-22-16-15-20(18-21(22)23(25)26)14-13-19-11-8-7-9-12-19/h7-9,11-12,15-16,18,24H,2-6,10,13-14,17H2,1H3,(H,25,26)
InChIKeyNMXIGRDWSRATAS-UHFFFAOYSA-N
MW417.57 g/mol
LogP5.27
Rot. Bonds13

About 2-(octylsulfonylamino)-5-(2-phenylethyl)benzoic acid

2-(octylsulfonylamino)-5-(2-phenylethyl)benzoic acid (PubChem CID 122178580) has the molecular formula C23H31NO4S and a molecular weight of 417.57 g/mol. Its IUPAC name is 2-(octylsulfonylamino)-5-(2-phenylethyl)benzoic acid.

Molecular Properties

Compound Name2-(octylsulfonylamino)-5-(2-phenylethyl)benzoic acid
PubChem CID122178580
Molecular FormulaC23H31NO4S
Molecular Weight417.57 g/mol
Exact Mass417.20
IUPAC Name2-(octylsulfonylamino)-5-(2-phenylethyl)benzoic acid
SMILESCCCCCCCCS(=O)(=O)Nc1ccc(CCc2ccccc2)cc1C(=O)O
InChIInChI=1S/C23H31NO4S/c1-2-3-4-5-6-10-17-29(27,28)24-22-16-15-20(18-21(22)23(25)26)14-13-19-11-8-7-9-12-19/h7-9,11-12,15-16,18,24H,2-6,10,13-14,17H2,1H3,(H,25,26)
InChIKeyNMXIGRDWSRATAS-UHFFFAOYSA-N
XLogP5.27
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.57
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(octylsulfonylamino)-5-(2-phenylethyl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-[2-(hexadecylsulfonylamino)phenyl]ethyl]benzoic acid
CID 68691257
5-(4-chlorophenyl)-2-(octylsulfonylamino)benzoic acid
CID 44608762
2-(octylsulfonylamino)-4-[(E)-2-phenylethenyl]benzoic acid
CID 122178570
5-hexyl-2-(methylamino)benzoic acid
CID 142177835
N-(2-hydroxyphenyl)dodecane-1-sulfonamide
CID 3509562
bis(1,4-dioctylbenzene);phthalic acid
CID 174721036
3-(butylsulfonylamino)-2-methylbenzoic acid
CID 62033878
N-(2-phenylethyl)-2-(propylsulfonylamino)benzamide
CID 2448345
N-(3-acetyl-2-bromophenyl)hexadecane-1-sulfonamide
CID 70579694
2-(butylsulfonylamino)benzamide
CID 17376030
4-[2-(hexadecylsulfonylamino)ethyl]benzoic acid
CID 12945832
3-(octylsulfonylamino)benzoic acid
CID 152726076

Frequently Asked Questions

What is the IUPAC name of 2-(octylsulfonylamino)-5-(2-phenylethyl)benzoic acid?
The IUPAC name of 2-(octylsulfonylamino)-5-(2-phenylethyl)benzoic acid (CID 122178580) is 2-(octylsulfonylamino)-5-(2-phenylethyl)benzoic acid.
What is the SMILES notation for 2-(octylsulfonylamino)-5-(2-phenylethyl)benzoic acid?
The canonical SMILES for 2-(octylsulfonylamino)-5-(2-phenylethyl)benzoic acid is CCCCCCCCS(=O)(=O)Nc1ccc(CCc2ccccc2)cc1C(=O)O.
What is the InChIKey of 2-(octylsulfonylamino)-5-(2-phenylethyl)benzoic acid?
The InChIKey is NMXIGRDWSRATAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO4S/c1-2-3-4-5-6-10-17-29(27,28)24-22-16-15-20(18-21(22)23(25)26)14-13-19-11-8-7-9-12-19/h7-9,11-12,15-16,18,24H,2-6,10,13-14,17H2,1H3,(H,25,26).
What are the key properties of 2-(octylsulfonylamino)-5-(2-phenylethyl)benzoic acid?
2-(octylsulfonylamino)-5-(2-phenylethyl)benzoic acid has a molecular weight of 417.57 g/mol, XLogP of 5.27, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(octylsulfonylamino)-5-(2-phenylethyl)benzoic acid is sourced from PubChem (CID 122178580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).