(E)-3-[4-(2,2-dimethylbutylsulfamoyl)phenyl]prop-2-enoic acid

C15H21NO4S — CID 103460325

IUPAC(E)-3-[4-(2,2-dimethylbutylsulfamoyl)phenyl]prop-2-enoic acid
SMILESCCC(C)(C)CNS(=O)(=O)c1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C15H21NO4S/c1-4-15(2,3)11-16-21(19,20)13-8-5-12(6-9-13)7-10-14(17)18/h5-10,16H,4,11H2,1-3H3,(H,17,18)/b10-7+
InChIKeySINWPMIPAPIKEN-JXMROGBWSA-N
MW311.40 g/mol
LogP2.50
Rot. Bonds7

About (E)-3-[4-(2,2-dimethylbutylsulfamoyl)phenyl]prop-2-enoic acid

(E)-3-[4-(2,2-dimethylbutylsulfamoyl)phenyl]prop-2-enoic acid (PubChem CID 103460325) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is (E)-3-[4-(2,2-dimethylbutylsulfamoyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(2,2-dimethylbutylsulfamoyl)phenyl]prop-2-enoic acid
PubChem CID103460325
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name(E)-3-[4-(2,2-dimethylbutylsulfamoyl)phenyl]prop-2-enoic acid
SMILESCCC(C)(C)CNS(=O)(=O)c1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C15H21NO4S/c1-4-15(2,3)11-16-21(19,20)13-8-5-12(6-9-13)7-10-14(17)18/h5-10,16H,4,11H2,1-3H3,(H,17,18)/b10-7+
InChIKeySINWPMIPAPIKEN-JXMROGBWSA-N
XLogP2.50
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[4-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 115358296
3-[4-[(2,3-dihydroxy-2-methylpropyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 77114458
3-[4-(cyanomethylsulfamoyl)phenyl]prop-2-enoic acid
CID 60707798
3-[4-(2,2-dimethylbutylsulfamoyl)phenyl]propanoic acid
CID 103460294
(E)-3-[4-(2,2-difluoroethylsulfamoyl)phenyl]prop-2-enoic acid
CID 115405541
(E)-3-[4-[2-(carbamoylamino)ethylsulfamoyl]phenyl]prop-2-enoic acid
CID 83112109
(E)-3-[4-(2-methoxypropylsulfamoyl)phenyl]prop-2-enoic acid
CID 102695662
(E)-3-[4-(2,2-dimethylbutylcarbamoylamino)phenyl]prop-2-enoic acid
CID 103463288
N-(2,2-dimethylbutyl)-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide
CID 103464025
(E)-3-[4-(2,2,2-trifluoroethoxysulfamoyl)phenyl]prop-2-enoic acid
CID 82712506
N-(2,2-dimethylbutyl)-3-hydroxybenzenesulfonamide
CID 103463059
N-(3-hydroxy-2,2-dimethylpropyl)benzenesulfonamide
CID 115362987

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(2,2-dimethylbutylsulfamoyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(2,2-dimethylbutylsulfamoyl)phenyl]prop-2-enoic acid (CID 103460325) is (E)-3-[4-(2,2-dimethylbutylsulfamoyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(2,2-dimethylbutylsulfamoyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(2,2-dimethylbutylsulfamoyl)phenyl]prop-2-enoic acid is CCC(C)(C)CNS(=O)(=O)c1ccc(/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-3-[4-(2,2-dimethylbutylsulfamoyl)phenyl]prop-2-enoic acid?
The InChIKey is SINWPMIPAPIKEN-JXMROGBWSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-4-15(2,3)11-16-21(19,20)13-8-5-12(6-9-13)7-10-14(17)18/h5-10,16H,4,11H2,1-3H3,(H,17,18)/b10-7+.
What are the key properties of (E)-3-[4-(2,2-dimethylbutylsulfamoyl)phenyl]prop-2-enoic acid?
(E)-3-[4-(2,2-dimethylbutylsulfamoyl)phenyl]prop-2-enoic acid has a molecular weight of 311.40 g/mol, XLogP of 2.50, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(2,2-dimethylbutylsulfamoyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 103460325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).