3-(butylamino)-5-(2,2-dimethylpropanoyl)-2-phenoxybenzenesulfonamide

C21H28N2O4S — CID 157245988

IUPAC3-(butylamino)-5-(2,2-dimethylpropanoyl)-2-phenoxybenzenesulfonamide
SMILESCCCCNc1cc(C(=O)C(C)(C)C)cc(S(N)(=O)=O)c1Oc1ccccc1
InChIInChI=1S/C21H28N2O4S/c1-5-6-12-23-17-13-15(20(24)21(2,3)4)14-18(28(22,25)26)19(17)27-16-10-8-7-9-11-16/h7-11,13-14,23H,5-6,12H2,1-4H3,(H2,22,25,26)
InChIKeyQBNMBTUHUWFVLA-UHFFFAOYSA-N
MW404.53 g/mol
LogP4.57
Rot. Bonds8

About 3-(butylamino)-5-(2,2-dimethylpropanoyl)-2-phenoxybenzenesulfonamide

3-(butylamino)-5-(2,2-dimethylpropanoyl)-2-phenoxybenzenesulfonamide (PubChem CID 157245988) has the molecular formula C21H28N2O4S and a molecular weight of 404.53 g/mol. Its IUPAC name is 3-(butylamino)-5-(2,2-dimethylpropanoyl)-2-phenoxybenzenesulfonamide.

Molecular Properties

Compound Name3-(butylamino)-5-(2,2-dimethylpropanoyl)-2-phenoxybenzenesulfonamide
PubChem CID157245988
Molecular FormulaC21H28N2O4S
Molecular Weight404.53 g/mol
Exact Mass404.18
IUPAC Name3-(butylamino)-5-(2,2-dimethylpropanoyl)-2-phenoxybenzenesulfonamide
SMILESCCCCNc1cc(C(=O)C(C)(C)C)cc(S(N)(=O)=O)c1Oc1ccccc1
InChIInChI=1S/C21H28N2O4S/c1-5-6-12-23-17-13-15(20(24)21(2,3)4)14-18(28(22,25)26)19(17)27-16-10-8-7-9-11-16/h7-11,13-14,23H,5-6,12H2,1-4H3,(H2,22,25,26)
InChIKeyQBNMBTUHUWFVLA-UHFFFAOYSA-N
XLogP4.57
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 54.57
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

CID 131864336
CID 131864336
methyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 16657174
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
3-(butylamino)-4-phenoxy-5-sulfamoylbenzoic acid;1-[3-(butylamino)-4-phenoxy-5-sulfamoylbenzoyl]oxyethyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 158690577
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
(1-ethoxy-1-oxopropan-2-yl) 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 155795919
3-(butylamino)-5-(3,5-dimethylpyrazole-1-carbonyl)-2-phenoxybenzenesulfonamide
CID 171354301

Frequently Asked Questions

What is the IUPAC name of 3-(butylamino)-5-(2,2-dimethylpropanoyl)-2-phenoxybenzenesulfonamide?
The IUPAC name of 3-(butylamino)-5-(2,2-dimethylpropanoyl)-2-phenoxybenzenesulfonamide (CID 157245988) is 3-(butylamino)-5-(2,2-dimethylpropanoyl)-2-phenoxybenzenesulfonamide.
What is the SMILES notation for 3-(butylamino)-5-(2,2-dimethylpropanoyl)-2-phenoxybenzenesulfonamide?
The canonical SMILES for 3-(butylamino)-5-(2,2-dimethylpropanoyl)-2-phenoxybenzenesulfonamide is CCCCNc1cc(C(=O)C(C)(C)C)cc(S(N)(=O)=O)c1Oc1ccccc1.
What is the InChIKey of 3-(butylamino)-5-(2,2-dimethylpropanoyl)-2-phenoxybenzenesulfonamide?
The InChIKey is QBNMBTUHUWFVLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4S/c1-5-6-12-23-17-13-15(20(24)21(2,3)4)14-18(28(22,25)26)19(17)27-16-10-8-7-9-11-16/h7-11,13-14,23H,5-6,12H2,1-4H3,(H2,22,25,26).
What are the key properties of 3-(butylamino)-5-(2,2-dimethylpropanoyl)-2-phenoxybenzenesulfonamide?
3-(butylamino)-5-(2,2-dimethylpropanoyl)-2-phenoxybenzenesulfonamide has a molecular weight of 404.53 g/mol, XLogP of 4.57, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butylamino)-5-(2,2-dimethylpropanoyl)-2-phenoxybenzenesulfonamide is sourced from PubChem (CID 157245988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).