2-[(4-hexylphenyl)sulfonylamino]-4,5-dimethoxybenzoic acid

C21H27NO6S — CID 84552363

IUPAC2-[(4-hexylphenyl)sulfonylamino]-4,5-dimethoxybenzoic acid
SMILESCCCCCCc1ccc(S(=O)(=O)Nc2cc(OC)c(OC)cc2C(=O)O)cc1
InChIInChI=1S/C21H27NO6S/c1-4-5-6-7-8-15-9-11-16(12-10-15)29(25,26)22-18-14-20(28-3)19(27-2)13-17(18)21(23)24/h9-14,22H,4-8H2,1-3H3,(H,23,24)
InChIKeyAQKUWPATHGGNIO-UHFFFAOYSA-N
MW421.52 g/mol
LogP4.33
Rot. Bonds11

About 2-[(4-hexylphenyl)sulfonylamino]-4,5-dimethoxybenzoic acid

2-[(4-hexylphenyl)sulfonylamino]-4,5-dimethoxybenzoic acid (PubChem CID 84552363) has the molecular formula C21H27NO6S and a molecular weight of 421.52 g/mol. Its IUPAC name is 2-[(4-hexylphenyl)sulfonylamino]-4,5-dimethoxybenzoic acid.

Molecular Properties

Compound Name2-[(4-hexylphenyl)sulfonylamino]-4,5-dimethoxybenzoic acid
PubChem CID84552363
Molecular FormulaC21H27NO6S
Molecular Weight421.52 g/mol
Exact Mass421.16
IUPAC Name2-[(4-hexylphenyl)sulfonylamino]-4,5-dimethoxybenzoic acid
SMILESCCCCCCc1ccc(S(=O)(=O)Nc2cc(OC)c(OC)cc2C(=O)O)cc1
InChIInChI=1S/C21H27NO6S/c1-4-5-6-7-8-15-9-11-16(12-10-15)29(25,26)22-18-14-20(28-3)19(27-2)13-17(18)21(23)24/h9-14,22H,4-8H2,1-3H3,(H,23,24)
InChIKeyAQKUWPATHGGNIO-UHFFFAOYSA-N
XLogP4.33
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-butylphenyl)sulfonylamino]-5-[[4-(2-methoxyphenoxy)phenyl]sulfonylamino]benzoic acid
CID 45274237
4-butyl-N-(4-chloro-2,5-dimethoxyphenyl)benzenesulfonamide
CID 22774048
methyl 4-methyl-3-[(4-pentylphenyl)sulfonylamino]benzoate
CID 3759462
2-(heptylamino)-4,5-dimethoxybenzoic acid
CID 82096479
2-[(4-butylphenyl)sulfonylamino]-5-[[4-[3-carboxy-4-[[4-(2-methoxyethyl)phenyl]sulfonylamino]anilino]-4-oxobutanoyl]amino]benzoic acid
CID 171922028
4-hexyl-N-(2-propan-2-yloxyphenyl)benzenesulfonamide
CID 84552349
2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-5-methoxy-4-(2-methoxyethoxy)benzoic acid
CID 39829304
methyl 2-[(4-iodophenyl)sulfonylamino]-4,5-dimethoxybenzoate
CID 3486727
3-[(3,4-dimethoxyphenyl)sulfonylamino]naphthalene-2-carboxylic acid
CID 45478490
4-[[(4-hexylphenyl)sulfonylamino]methyl]benzoic acid
CID 84556982
5-hexyl-2-(methylamino)benzoic acid
CID 142177835
5-[(4-butylphenyl)sulfamoyl]-2-hydroxybenzoic acid
CID 2133735

Frequently Asked Questions

What is the IUPAC name of 2-[(4-hexylphenyl)sulfonylamino]-4,5-dimethoxybenzoic acid?
The IUPAC name of 2-[(4-hexylphenyl)sulfonylamino]-4,5-dimethoxybenzoic acid (CID 84552363) is 2-[(4-hexylphenyl)sulfonylamino]-4,5-dimethoxybenzoic acid.
What is the SMILES notation for 2-[(4-hexylphenyl)sulfonylamino]-4,5-dimethoxybenzoic acid?
The canonical SMILES for 2-[(4-hexylphenyl)sulfonylamino]-4,5-dimethoxybenzoic acid is CCCCCCc1ccc(S(=O)(=O)Nc2cc(OC)c(OC)cc2C(=O)O)cc1.
What is the InChIKey of 2-[(4-hexylphenyl)sulfonylamino]-4,5-dimethoxybenzoic acid?
The InChIKey is AQKUWPATHGGNIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO6S/c1-4-5-6-7-8-15-9-11-16(12-10-15)29(25,26)22-18-14-20(28-3)19(27-2)13-17(18)21(23)24/h9-14,22H,4-8H2,1-3H3,(H,23,24).
What are the key properties of 2-[(4-hexylphenyl)sulfonylamino]-4,5-dimethoxybenzoic acid?
2-[(4-hexylphenyl)sulfonylamino]-4,5-dimethoxybenzoic acid has a molecular weight of 421.52 g/mol, XLogP of 4.33, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-hexylphenyl)sulfonylamino]-4,5-dimethoxybenzoic acid is sourced from PubChem (CID 84552363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).