3-(butylamino)-5-(diethylsulfamoyl)-4-phenoxybenzoic acid

C21H28N2O5S — CID 58033467

IUPAC3-(butylamino)-5-(diethylsulfamoyl)-4-phenoxybenzoic acid
SMILESCCCCNc1cc(C(=O)O)cc(S(=O)(=O)N(CC)CC)c1Oc1ccccc1
InChIInChI=1S/C21H28N2O5S/c1-4-7-13-22-18-14-16(21(24)25)15-19(29(26,27)23(5-2)6-3)20(18)28-17-11-9-8-10-12-17/h8-12,14-15,22H,4-7,13H2,1-3H3,(H,24,25)
InChIKeyISTIERJLARWTCW-UHFFFAOYSA-N
MW420.53 g/mol
LogP4.42
Rot. Bonds11

About 3-(butylamino)-5-(diethylsulfamoyl)-4-phenoxybenzoic acid

3-(butylamino)-5-(diethylsulfamoyl)-4-phenoxybenzoic acid (PubChem CID 58033467) has the molecular formula C21H28N2O5S and a molecular weight of 420.53 g/mol. Its IUPAC name is 3-(butylamino)-5-(diethylsulfamoyl)-4-phenoxybenzoic acid.

Molecular Properties

Compound Name3-(butylamino)-5-(diethylsulfamoyl)-4-phenoxybenzoic acid
PubChem CID58033467
Molecular FormulaC21H28N2O5S
Molecular Weight420.53 g/mol
Exact Mass420.17
IUPAC Name3-(butylamino)-5-(diethylsulfamoyl)-4-phenoxybenzoic acid
SMILESCCCCNc1cc(C(=O)O)cc(S(=O)(=O)N(CC)CC)c1Oc1ccccc1
InChIInChI=1S/C21H28N2O5S/c1-4-7-13-22-18-14-16(21(24)25)15-19(29(26,27)23(5-2)6-3)20(18)28-17-11-9-8-10-12-17/h8-12,14-15,22H,4-7,13H2,1-3H3,(H,24,25)
InChIKeyISTIERJLARWTCW-UHFFFAOYSA-N
XLogP4.42
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 54.42
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

3-(butylamino)-5-(tert-butylsulfamoyl)-4-phenoxybenzoic acid
CID 167435450
CID 131864336
CID 131864336
3-(butylamino)-5-(methylaminosulfonimidoyl)-4-phenoxybenzoic acid
CID 171513009
3-(butylamino)-5-(iodoamino)-4-phenoxybenzoic acid
CID 87450152
3-(butylamino)-5-(2,2-dimethylpropanoyl)-2-phenoxybenzenesulfonamide
CID 157245988
methyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 16657174
3-(butylamino)-4-phenoxy-5-sulfamoylbenzoic acid;1-[3-(butylamino)-4-phenoxy-5-sulfamoylbenzoyl]oxyethyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 158690577
3-(butylamino)-N-ethyl-4-phenoxy-5-sulfamoylbenzamide
CID 46853783
acetyloxymethyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 151975875
3-(dibutylamino)-5-(dipropylsulfamoyl)-4-phenoxybenzoic acid
CID 58033514
trimethylsilyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 91697068
(2-amino-2-oxoethyl) 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 155796055

Frequently Asked Questions

What is the IUPAC name of 3-(butylamino)-5-(diethylsulfamoyl)-4-phenoxybenzoic acid?
The IUPAC name of 3-(butylamino)-5-(diethylsulfamoyl)-4-phenoxybenzoic acid (CID 58033467) is 3-(butylamino)-5-(diethylsulfamoyl)-4-phenoxybenzoic acid.
What is the SMILES notation for 3-(butylamino)-5-(diethylsulfamoyl)-4-phenoxybenzoic acid?
The canonical SMILES for 3-(butylamino)-5-(diethylsulfamoyl)-4-phenoxybenzoic acid is CCCCNc1cc(C(=O)O)cc(S(=O)(=O)N(CC)CC)c1Oc1ccccc1.
What is the InChIKey of 3-(butylamino)-5-(diethylsulfamoyl)-4-phenoxybenzoic acid?
The InChIKey is ISTIERJLARWTCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O5S/c1-4-7-13-22-18-14-16(21(24)25)15-19(29(26,27)23(5-2)6-3)20(18)28-17-11-9-8-10-12-17/h8-12,14-15,22H,4-7,13H2,1-3H3,(H,24,25).
What are the key properties of 3-(butylamino)-5-(diethylsulfamoyl)-4-phenoxybenzoic acid?
3-(butylamino)-5-(diethylsulfamoyl)-4-phenoxybenzoic acid has a molecular weight of 420.53 g/mol, XLogP of 4.42, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butylamino)-5-(diethylsulfamoyl)-4-phenoxybenzoic acid is sourced from PubChem (CID 58033467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).