3-[4-[(2,3-dihydroxy-2-methylpropyl)sulfamoyl]phenyl]prop-2-enoic acid

C13H17NO6S — CID 77114458

IUPAC3-[4-[(2,3-dihydroxy-2-methylpropyl)sulfamoyl]phenyl]prop-2-enoic acid
SMILESCC(O)(CO)CNS(=O)(=O)c1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C13H17NO6S/c1-13(18,9-15)8-14-21(19,20)11-5-2-10(3-6-11)4-7-12(16)17/h2-7,14-15,18H,8-9H2,1H3,(H,16,17)
InChIKeyJJFIWRVPOKOJOX-UHFFFAOYSA-N
MW315.35 g/mol
LogP-0.19
Rot. Bonds7

About 3-[4-[(2,3-dihydroxy-2-methylpropyl)sulfamoyl]phenyl]prop-2-enoic acid

3-[4-[(2,3-dihydroxy-2-methylpropyl)sulfamoyl]phenyl]prop-2-enoic acid (PubChem CID 77114458) has the molecular formula C13H17NO6S and a molecular weight of 315.35 g/mol. Its IUPAC name is 3-[4-[(2,3-dihydroxy-2-methylpropyl)sulfamoyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[(2,3-dihydroxy-2-methylpropyl)sulfamoyl]phenyl]prop-2-enoic acid
PubChem CID77114458
Molecular FormulaC13H17NO6S
Molecular Weight315.35 g/mol
Exact Mass315.08
IUPAC Name3-[4-[(2,3-dihydroxy-2-methylpropyl)sulfamoyl]phenyl]prop-2-enoic acid
SMILESCC(O)(CO)CNS(=O)(=O)c1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C13H17NO6S/c1-13(18,9-15)8-14-21(19,20)11-5-2-10(3-6-11)4-7-12(16)17/h2-7,14-15,18H,8-9H2,1H3,(H,16,17)
InChIKeyJJFIWRVPOKOJOX-UHFFFAOYSA-N
XLogP-0.19
TPSA123.93 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 5-0.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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
(E)-3-[4-(2,2-dimethylbutylsulfamoyl)phenyl]prop-2-enoic acid
CID 103460325
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-(2-hydroxy-2-methyl-4-phenylbutyl)benzenesulfonamide
CID 90498566
4-[(2,3-dihydroxy-2-methylpropyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid
CID 66186719
N-(3-hydroxy-2,2-dimethylpropyl)benzenesulfonamide
CID 115362987
3-[4-[(4-chlorophenyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 67019619
N-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)benzenesulfonamide
CID 71787335

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2,3-dihydroxy-2-methylpropyl)sulfamoyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[(2,3-dihydroxy-2-methylpropyl)sulfamoyl]phenyl]prop-2-enoic acid (CID 77114458) is 3-[4-[(2,3-dihydroxy-2-methylpropyl)sulfamoyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[(2,3-dihydroxy-2-methylpropyl)sulfamoyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[(2,3-dihydroxy-2-methylpropyl)sulfamoyl]phenyl]prop-2-enoic acid is CC(O)(CO)CNS(=O)(=O)c1ccc(C=CC(=O)O)cc1.
What is the InChIKey of 3-[4-[(2,3-dihydroxy-2-methylpropyl)sulfamoyl]phenyl]prop-2-enoic acid?
The InChIKey is JJFIWRVPOKOJOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO6S/c1-13(18,9-15)8-14-21(19,20)11-5-2-10(3-6-11)4-7-12(16)17/h2-7,14-15,18H,8-9H2,1H3,(H,16,17).
What are the key properties of 3-[4-[(2,3-dihydroxy-2-methylpropyl)sulfamoyl]phenyl]prop-2-enoic acid?
3-[4-[(2,3-dihydroxy-2-methylpropyl)sulfamoyl]phenyl]prop-2-enoic acid has a molecular weight of 315.35 g/mol, XLogP of -0.19, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2,3-dihydroxy-2-methylpropyl)sulfamoyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 77114458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).