3-(butylamino)-5-(tert-butylsulfamoyl)-4-phenoxybenzoic acid

C21H28N2O5S — CID 167435450

IUPAC3-(butylamino)-5-(tert-butylsulfamoyl)-4-phenoxybenzoic acid
SMILESCCCCNc1cc(C(=O)O)cc(S(=O)(=O)NC(C)(C)C)c1Oc1ccccc1
InChIInChI=1S/C21H28N2O5S/c1-5-6-12-22-17-13-15(20(24)25)14-18(29(26,27)23-21(2,3)4)19(17)28-16-10-8-7-9-11-16/h7-11,13-14,22-23H,5-6,12H2,1-4H3,(H,24,25)
InChIKeyDASQZRDYIXUPIF-UHFFFAOYSA-N
MW420.53 g/mol
LogP4.47
Rot. Bonds9

About 3-(butylamino)-5-(tert-butylsulfamoyl)-4-phenoxybenzoic acid

3-(butylamino)-5-(tert-butylsulfamoyl)-4-phenoxybenzoic acid (PubChem CID 167435450) has the molecular formula C21H28N2O5S and a molecular weight of 420.53 g/mol. Its IUPAC name is 3-(butylamino)-5-(tert-butylsulfamoyl)-4-phenoxybenzoic acid.

Molecular Properties

Compound Name3-(butylamino)-5-(tert-butylsulfamoyl)-4-phenoxybenzoic acid
PubChem CID167435450
Molecular FormulaC21H28N2O5S
Molecular Weight420.53 g/mol
Exact Mass420.17
IUPAC Name3-(butylamino)-5-(tert-butylsulfamoyl)-4-phenoxybenzoic acid
SMILESCCCCNc1cc(C(=O)O)cc(S(=O)(=O)NC(C)(C)C)c1Oc1ccccc1
InChIInChI=1S/C21H28N2O5S/c1-5-6-12-22-17-13-15(20(24)25)14-18(29(26,27)23-21(2,3)4)19(17)28-16-10-8-7-9-11-16/h7-11,13-14,22-23H,5-6,12H2,1-4H3,(H,24,25)
InChIKeyDASQZRDYIXUPIF-UHFFFAOYSA-N
XLogP4.47
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 131864336
CID 131864336
3-(butylamino)-5-(diethylsulfamoyl)-4-phenoxybenzoic acid
CID 58033467
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
trimethylsilyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 91697068
(2-amino-2-oxoethyl) 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 155796055
O-amino 3-(butylamino)-4-phenoxy-5-sulfamoylbenzenecarbothioate
CID 163692324
acetyloxymethyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 151975875

Frequently Asked Questions

What is the IUPAC name of 3-(butylamino)-5-(tert-butylsulfamoyl)-4-phenoxybenzoic acid?
The IUPAC name of 3-(butylamino)-5-(tert-butylsulfamoyl)-4-phenoxybenzoic acid (CID 167435450) is 3-(butylamino)-5-(tert-butylsulfamoyl)-4-phenoxybenzoic acid.
What is the SMILES notation for 3-(butylamino)-5-(tert-butylsulfamoyl)-4-phenoxybenzoic acid?
The canonical SMILES for 3-(butylamino)-5-(tert-butylsulfamoyl)-4-phenoxybenzoic acid is CCCCNc1cc(C(=O)O)cc(S(=O)(=O)NC(C)(C)C)c1Oc1ccccc1.
What is the InChIKey of 3-(butylamino)-5-(tert-butylsulfamoyl)-4-phenoxybenzoic acid?
The InChIKey is DASQZRDYIXUPIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O5S/c1-5-6-12-22-17-13-15(20(24)25)14-18(29(26,27)23-21(2,3)4)19(17)28-16-10-8-7-9-11-16/h7-11,13-14,22-23H,5-6,12H2,1-4H3,(H,24,25).
What are the key properties of 3-(butylamino)-5-(tert-butylsulfamoyl)-4-phenoxybenzoic acid?
3-(butylamino)-5-(tert-butylsulfamoyl)-4-phenoxybenzoic acid has a molecular weight of 420.53 g/mol, XLogP of 4.47, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butylamino)-5-(tert-butylsulfamoyl)-4-phenoxybenzoic acid is sourced from PubChem (CID 167435450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).