2-[(2-butoxy-5-tert-butylphenyl)sulfonylamino]benzoic acid

C21H27NO5S — CID 16645134

IUPAC2-[(2-butoxy-5-tert-butylphenyl)sulfonylamino]benzoic acid
SMILESCCCCOc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C21H27NO5S/c1-5-6-13-27-18-12-11-15(21(2,3)4)14-19(18)28(25,26)22-17-10-8-7-9-16(17)20(23)24/h7-12,14,22H,5-6,13H2,1-4H3,(H,23,24)
InChIKeyVSNKNGUZJKEGIF-UHFFFAOYSA-N
MW405.52 g/mol
LogP4.66
Rot. Bonds8

About 2-[(2-butoxy-5-tert-butylphenyl)sulfonylamino]benzoic acid

2-[(2-butoxy-5-tert-butylphenyl)sulfonylamino]benzoic acid (PubChem CID 16645134) has the molecular formula C21H27NO5S and a molecular weight of 405.52 g/mol. Its IUPAC name is 2-[(2-butoxy-5-tert-butylphenyl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name2-[(2-butoxy-5-tert-butylphenyl)sulfonylamino]benzoic acid
PubChem CID16645134
Molecular FormulaC21H27NO5S
Molecular Weight405.52 g/mol
Exact Mass405.16
IUPAC Name2-[(2-butoxy-5-tert-butylphenyl)sulfonylamino]benzoic acid
SMILESCCCCOc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C21H27NO5S/c1-5-6-13-27-18-12-11-15(21(2,3)4)14-19(18)28(25,26)22-17-10-8-7-9-16(17)20(23)24/h7-12,14,22H,5-6,13H2,1-4H3,(H,23,24)
InChIKeyVSNKNGUZJKEGIF-UHFFFAOYSA-N
XLogP4.66
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-methoxyphenyl)sulfonylamino]benzoic acid
CID 43091453
1-(2-butoxy-5-tert-butylphenyl)sulfonyl-4-phenylpiperazine
CID 16645141
2-[[4-[2-(4-phenoxy-2-propylphenoxy)ethyl]phenyl]sulfonylamino]benzoic acid
CID 59263291
2-butoxybenzoic acid;carbonic acid
CID 137455653
3,4-dimethyl-5-[(2-propoxyphenyl)sulfamoyl]benzoic acid
CID 9238408
8-[(5-bromo-2-ethoxyphenyl)sulfonylamino]naphthalene-1-carboxylic acid
CID 2432126
2-fluoro-5-[(4-pentoxynaphthalen-1-yl)sulfonylamino]benzoic acid
CID 155532366
N-(2-butoxyphenyl)-5-hydroxy-2-methylbenzenesulfonamide
CID 67682633
3-[(2-chlorophenyl)sulfonylamino]-4-propoxybenzoic acid
CID 110504298
5-[(2-propoxyphenyl)sulfamoyl]thiophene-3-carboxylic acid
CID 25353009
1,2-bis(5-tert-butyl-2-octoxyphenyl)ethane-1,2-dione
CID 141165582
5-tert-butyl-N-cyclobutyl-2-propoxybenzenesulfonamide
CID 172893941

Frequently Asked Questions

What is the IUPAC name of 2-[(2-butoxy-5-tert-butylphenyl)sulfonylamino]benzoic acid?
The IUPAC name of 2-[(2-butoxy-5-tert-butylphenyl)sulfonylamino]benzoic acid (CID 16645134) is 2-[(2-butoxy-5-tert-butylphenyl)sulfonylamino]benzoic acid.
What is the SMILES notation for 2-[(2-butoxy-5-tert-butylphenyl)sulfonylamino]benzoic acid?
The canonical SMILES for 2-[(2-butoxy-5-tert-butylphenyl)sulfonylamino]benzoic acid is CCCCOc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[(2-butoxy-5-tert-butylphenyl)sulfonylamino]benzoic acid?
The InChIKey is VSNKNGUZJKEGIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO5S/c1-5-6-13-27-18-12-11-15(21(2,3)4)14-19(18)28(25,26)22-17-10-8-7-9-16(17)20(23)24/h7-12,14,22H,5-6,13H2,1-4H3,(H,23,24).
What are the key properties of 2-[(2-butoxy-5-tert-butylphenyl)sulfonylamino]benzoic acid?
2-[(2-butoxy-5-tert-butylphenyl)sulfonylamino]benzoic acid has a molecular weight of 405.52 g/mol, XLogP of 4.66, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-butoxy-5-tert-butylphenyl)sulfonylamino]benzoic acid is sourced from PubChem (CID 16645134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).