3-(butylamino)-5-(3,5-dimethylpyrazole-1-carbonyl)-2-phenoxybenzenesulfonamide

C22H26N4O4S — CID 171354301

IUPAC3-(butylamino)-5-(3,5-dimethylpyrazole-1-carbonyl)-2-phenoxybenzenesulfonamide
SMILESCCCCNc1cc(C(=O)n2nc(C)cc2C)cc(S(N)(=O)=O)c1Oc1ccccc1
InChIInChI=1S/C22H26N4O4S/c1-4-5-11-24-19-13-17(22(27)26-16(3)12-15(2)25-26)14-20(31(23,28)29)21(19)30-18-9-7-6-8-10-18/h6-10,12-14,24H,4-5,11H2,1-3H3,(H2,23,28,29)
InChIKeyJBQXEAIMRUQUED-UHFFFAOYSA-N
MW442.54 g/mol
LogP3.84
Rot. Bonds8

About 3-(butylamino)-5-(3,5-dimethylpyrazole-1-carbonyl)-2-phenoxybenzenesulfonamide

3-(butylamino)-5-(3,5-dimethylpyrazole-1-carbonyl)-2-phenoxybenzenesulfonamide (PubChem CID 171354301) has the molecular formula C22H26N4O4S and a molecular weight of 442.54 g/mol. Its IUPAC name is 3-(butylamino)-5-(3,5-dimethylpyrazole-1-carbonyl)-2-phenoxybenzenesulfonamide.

Molecular Properties

Compound Name3-(butylamino)-5-(3,5-dimethylpyrazole-1-carbonyl)-2-phenoxybenzenesulfonamide
PubChem CID171354301
Molecular FormulaC22H26N4O4S
Molecular Weight442.54 g/mol
Exact Mass442.17
IUPAC Name3-(butylamino)-5-(3,5-dimethylpyrazole-1-carbonyl)-2-phenoxybenzenesulfonamide
SMILESCCCCNc1cc(C(=O)n2nc(C)cc2C)cc(S(N)(=O)=O)c1Oc1ccccc1
InChIInChI=1S/C22H26N4O4S/c1-4-5-11-24-19-13-17(22(27)26-16(3)12-15(2)25-26)14-20(31(23,28)29)21(19)30-18-9-7-6-8-10-18/h6-10,12-14,24H,4-5,11H2,1-3H3,(H2,23,28,29)
InChIKeyJBQXEAIMRUQUED-UHFFFAOYSA-N
XLogP3.84
TPSA116.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 131864336
CID 131864336
methyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 16657174
3-(butylamino)-5-(2,2-dimethylpropanoyl)-2-phenoxybenzenesulfonamide
CID 157245988
trimethylsilyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 91697068
3-(butylamino)-N-ethyl-4-phenoxy-5-sulfamoylbenzamide
CID 46853783
acetyloxymethyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 151975875
2-phenylethyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 66628354
(2-ethoxy-2-oxoethyl) 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 155796014
(2-amino-2-oxoethyl) 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 155796055
O-amino 3-(butylamino)-4-phenoxy-5-sulfamoylbenzenecarbothioate
CID 163692324
(1-ethoxy-1-oxopropan-2-yl) 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 155795919
3-(butylamino)-4-phenoxy-5-sulfamoylbenzoic acid;1-[3-(butylamino)-4-phenoxy-5-sulfamoylbenzoyl]oxyethyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 158690577

Frequently Asked Questions

What is the IUPAC name of 3-(butylamino)-5-(3,5-dimethylpyrazole-1-carbonyl)-2-phenoxybenzenesulfonamide?
The IUPAC name of 3-(butylamino)-5-(3,5-dimethylpyrazole-1-carbonyl)-2-phenoxybenzenesulfonamide (CID 171354301) is 3-(butylamino)-5-(3,5-dimethylpyrazole-1-carbonyl)-2-phenoxybenzenesulfonamide.
What is the SMILES notation for 3-(butylamino)-5-(3,5-dimethylpyrazole-1-carbonyl)-2-phenoxybenzenesulfonamide?
The canonical SMILES for 3-(butylamino)-5-(3,5-dimethylpyrazole-1-carbonyl)-2-phenoxybenzenesulfonamide is CCCCNc1cc(C(=O)n2nc(C)cc2C)cc(S(N)(=O)=O)c1Oc1ccccc1.
What is the InChIKey of 3-(butylamino)-5-(3,5-dimethylpyrazole-1-carbonyl)-2-phenoxybenzenesulfonamide?
The InChIKey is JBQXEAIMRUQUED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4S/c1-4-5-11-24-19-13-17(22(27)26-16(3)12-15(2)25-26)14-20(31(23,28)29)21(19)30-18-9-7-6-8-10-18/h6-10,12-14,24H,4-5,11H2,1-3H3,(H2,23,28,29).
What are the key properties of 3-(butylamino)-5-(3,5-dimethylpyrazole-1-carbonyl)-2-phenoxybenzenesulfonamide?
3-(butylamino)-5-(3,5-dimethylpyrazole-1-carbonyl)-2-phenoxybenzenesulfonamide has a molecular weight of 442.54 g/mol, XLogP of 3.84, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butylamino)-5-(3,5-dimethylpyrazole-1-carbonyl)-2-phenoxybenzenesulfonamide is sourced from PubChem (CID 171354301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).