5-(4-chlorophenyl)-2-(octylsulfonylamino)benzoic acid

C21H26ClNO4S — CID 44608762

IUPAC5-(4-chlorophenyl)-2-(octylsulfonylamino)benzoic acid
SMILESCCCCCCCCS(=O)(=O)Nc1ccc(-c2ccc(Cl)cc2)cc1C(=O)O
InChIInChI=1S/C21H26ClNO4S/c1-2-3-4-5-6-7-14-28(26,27)23-20-13-10-17(15-19(20)21(24)25)16-8-11-18(22)12-9-16/h8-13,15,23H,2-7,14H2,1H3,(H,24,25)
InChIKeyBVFBKNJTLSEKER-UHFFFAOYSA-N
MW423.96 g/mol
LogP5.81
Rot. Bonds11

About 5-(4-chlorophenyl)-2-(octylsulfonylamino)benzoic acid

5-(4-chlorophenyl)-2-(octylsulfonylamino)benzoic acid (PubChem CID 44608762) has the molecular formula C21H26ClNO4S and a molecular weight of 423.96 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-(octylsulfonylamino)benzoic acid.

Molecular Properties

Compound Name5-(4-chlorophenyl)-2-(octylsulfonylamino)benzoic acid
PubChem CID44608762
Molecular FormulaC21H26ClNO4S
Molecular Weight423.96 g/mol
Exact Mass423.13
IUPAC Name5-(4-chlorophenyl)-2-(octylsulfonylamino)benzoic acid
SMILESCCCCCCCCS(=O)(=O)Nc1ccc(-c2ccc(Cl)cc2)cc1C(=O)O
InChIInChI=1S/C21H26ClNO4S/c1-2-3-4-5-6-7-14-28(26,27)23-20-13-10-17(15-19(20)21(24)25)16-8-11-18(22)12-9-16/h8-13,15,23H,2-7,14H2,1H3,(H,24,25)
InChIKeyBVFBKNJTLSEKER-UHFFFAOYSA-N
XLogP5.81
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.96
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(octylsulfonylamino)-5-(2-phenylethyl)benzoic acid
CID 122178580
N-(5-chloro-2-hydroxyphenyl)dodecane-1-sulfonamide
CID 5122438
5-chloro-2-(2-ethoxyethylsulfonylamino)benzoic acid
CID 55174298
2,6-difluoro-3-(pentylsulfonylamino)benzoic acid
CID 135240282
N-(4-chloro-2-hydroxyphenyl)butane-1-sulfonamide
CID 81434097
N-(2,4-dichlorophenyl)butane-1-sulfonamide
CID 110757016
4-(2-chlorophenyl)-2-methylbenzoic acid;4-(3-chlorophenyl)-2-methylbenzoic acid;4-(4-chlorophenyl)-2-(octylsulfonylamino)benzoic acid;methane;tris(2-(methylsulfonylmethyl)benzoic acid)
CID 157177154
2-(octylsulfonylamino)-4-[(E)-2-phenylethenyl]benzoic acid
CID 122178570
2-(butylsulfonylamino)-N-[(4-chlorophenyl)methyl]-5-methylbenzamide
CID 10294067
N-(2-hydroxyphenyl)dodecane-1-sulfonamide
CID 3509562
N-[3-[5-(4-chlorophenyl)-1H-indole-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide
CID 75412276
N-(5-chloro-2-methylphenyl)butane-1-sulfonamide
CID 6466028

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-2-(octylsulfonylamino)benzoic acid?
The IUPAC name of 5-(4-chlorophenyl)-2-(octylsulfonylamino)benzoic acid (CID 44608762) is 5-(4-chlorophenyl)-2-(octylsulfonylamino)benzoic acid.
What is the SMILES notation for 5-(4-chlorophenyl)-2-(octylsulfonylamino)benzoic acid?
The canonical SMILES for 5-(4-chlorophenyl)-2-(octylsulfonylamino)benzoic acid is CCCCCCCCS(=O)(=O)Nc1ccc(-c2ccc(Cl)cc2)cc1C(=O)O.
What is the InChIKey of 5-(4-chlorophenyl)-2-(octylsulfonylamino)benzoic acid?
The InChIKey is BVFBKNJTLSEKER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClNO4S/c1-2-3-4-5-6-7-14-28(26,27)23-20-13-10-17(15-19(20)21(24)25)16-8-11-18(22)12-9-16/h8-13,15,23H,2-7,14H2,1H3,(H,24,25).
What are the key properties of 5-(4-chlorophenyl)-2-(octylsulfonylamino)benzoic acid?
5-(4-chlorophenyl)-2-(octylsulfonylamino)benzoic acid has a molecular weight of 423.96 g/mol, XLogP of 5.81, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-2-(octylsulfonylamino)benzoic acid is sourced from PubChem (CID 44608762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).