(E)-3-[4-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]phenyl]prop-2-enoic acid

C14H19NO5S — CID 115358296

IUPAC(E)-3-[4-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]phenyl]prop-2-enoic acid
SMILESCC(C)(CO)CNS(=O)(=O)c1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C14H19NO5S/c1-14(2,10-16)9-15-21(19,20)12-6-3-11(4-7-12)5-8-13(17)18/h3-8,15-16H,9-10H2,1-2H3,(H,17,18)/b8-5+
InChIKeyDNVALYDCMFOLQN-VMPITWQZSA-N
MW313.38 g/mol
LogP1.08
Rot. Bonds7

About (E)-3-[4-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]phenyl]prop-2-enoic acid

(E)-3-[4-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]phenyl]prop-2-enoic acid (PubChem CID 115358296) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is (E)-3-[4-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]phenyl]prop-2-enoic acid
PubChem CID115358296
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Name(E)-3-[4-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]phenyl]prop-2-enoic acid
SMILESCC(C)(CO)CNS(=O)(=O)c1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C14H19NO5S/c1-14(2,10-16)9-15-21(19,20)12-6-3-11(4-7-12)5-8-13(17)18/h3-8,15-16H,9-10H2,1-2H3,(H,17,18)/b8-5+
InChIKeyDNVALYDCMFOLQN-VMPITWQZSA-N
XLogP1.08
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[(2,3-dihydroxy-2-methylpropyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 77114458
(E)-3-[4-(2,2-dimethylbutylsulfamoyl)phenyl]prop-2-enoic acid
CID 103460325
N-(3-hydroxy-2,2-dimethylpropyl)benzenesulfonamide
CID 115362987
4-tert-butyl-N-(3-hydroxy-2,2-dimethylpropyl)benzenesulfonamide
CID 115362965
N-(3-hydroxy-2,2-dimethylpropyl)-4-methylbenzenesulfonamide
CID 5174849
3-[4-(cyanomethylsulfamoyl)phenyl]prop-2-enoic acid
CID 60707798
(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-(2,2,2-trifluoroethoxysulfamoyl)phenyl]prop-2-enoic acid
CID 82712506
N-(3-hydroxy-2,2-dimethylpropyl)-1H-pyrrole-3-sulfonamide
CID 115363011
N-(5-hydroxy-2,2-dimethylpentyl)-4-methylbenzenesulfonamide
CID 103896593

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]phenyl]prop-2-enoic acid (CID 115358296) is (E)-3-[4-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]phenyl]prop-2-enoic acid is CC(C)(CO)CNS(=O)(=O)c1ccc(/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-3-[4-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]phenyl]prop-2-enoic acid?
The InChIKey is DNVALYDCMFOLQN-VMPITWQZSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-14(2,10-16)9-15-21(19,20)12-6-3-11(4-7-12)5-8-13(17)18/h3-8,15-16H,9-10H2,1-2H3,(H,17,18)/b8-5+.
What are the key properties of (E)-3-[4-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]phenyl]prop-2-enoic acid has a molecular weight of 313.38 g/mol, XLogP of 1.08, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 115358296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).