3-[3-(dimethylsulfamoylamino)phenyl]prop-2-enoic acid

C11H14N2O4S — CID 54971920

IUPAC3-[3-(dimethylsulfamoylamino)phenyl]prop-2-enoic acid
SMILESCN(C)S(=O)(=O)Nc1cccc(C=CC(=O)O)c1
InChIInChI=1S/C11H14N2O4S/c1-13(2)18(16,17)12-10-5-3-4-9(8-10)6-7-11(14)15/h3-8,12H,1-2H3,(H,14,15)
InChIKeyKFIDKZMBRWLTOE-UHFFFAOYSA-N
MW270.31 g/mol
LogP1.00
Rot. Bonds5

About 3-[3-(dimethylsulfamoylamino)phenyl]prop-2-enoic acid

3-[3-(dimethylsulfamoylamino)phenyl]prop-2-enoic acid (PubChem CID 54971920) has the molecular formula C11H14N2O4S and a molecular weight of 270.31 g/mol. Its IUPAC name is 3-[3-(dimethylsulfamoylamino)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-(dimethylsulfamoylamino)phenyl]prop-2-enoic acid
PubChem CID54971920
Molecular FormulaC11H14N2O4S
Molecular Weight270.31 g/mol
Exact Mass270.07
IUPAC Name3-[3-(dimethylsulfamoylamino)phenyl]prop-2-enoic acid
SMILESCN(C)S(=O)(=O)Nc1cccc(C=CC(=O)O)c1
InChIInChI=1S/C11H14N2O4S/c1-13(2)18(16,17)12-10-5-3-4-9(8-10)6-7-11(14)15/h3-8,12H,1-2H3,(H,14,15)
InChIKeyKFIDKZMBRWLTOE-UHFFFAOYSA-N
XLogP1.00
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 51.00
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-[3-(sulfamoylamino)phenyl]prop-2-enoic acid
CID 114959003
3-[3-(propan-2-ylsulfonylamino)phenyl]prop-2-enoic acid
CID 54971187
(E)-3-[3-(propylsulfonylamino)phenyl]prop-2-enoic acid
CID 78971626
3-[3-[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]phenyl]prop-2-enoic acid
CID 76906606
3-[3-[(2-ethoxy-2-oxoethyl)sulfonylamino]phenyl]prop-2-enoic acid
CID 76906569
(E)-3-[3-[(4-methylphenoxy)sulfonylamino]phenyl]prop-2-enoic acid
CID 53297643
(E)-3-[3-(methylcarbamoylamino)phenyl]prop-2-enoic acid
CID 115340518
3-[3-(propanoylamino)phenyl]prop-2-enoic acid
CID 76907771
(E)-3-[3-(dimethylamino)phenyl]prop-2-enoic acid
CID 18680519
3-[3-(2-phenylethenylsulfonylamino)phenyl]prop-2-enoate
CID 4741044
(E)-3-[3-(2-hydroxyethylamino)phenyl]prop-2-enoic acid
CID 143268431
(E)-3-[3-(acetylcarbamothioylamino)phenyl]prop-2-enoic acid
CID 91682939

Frequently Asked Questions

What is the IUPAC name of 3-[3-(dimethylsulfamoylamino)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-(dimethylsulfamoylamino)phenyl]prop-2-enoic acid (CID 54971920) is 3-[3-(dimethylsulfamoylamino)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-(dimethylsulfamoylamino)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-(dimethylsulfamoylamino)phenyl]prop-2-enoic acid is CN(C)S(=O)(=O)Nc1cccc(C=CC(=O)O)c1.
What is the InChIKey of 3-[3-(dimethylsulfamoylamino)phenyl]prop-2-enoic acid?
The InChIKey is KFIDKZMBRWLTOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4S/c1-13(2)18(16,17)12-10-5-3-4-9(8-10)6-7-11(14)15/h3-8,12H,1-2H3,(H,14,15).
What are the key properties of 3-[3-(dimethylsulfamoylamino)phenyl]prop-2-enoic acid?
3-[3-(dimethylsulfamoylamino)phenyl]prop-2-enoic acid has a molecular weight of 270.31 g/mol, XLogP of 1.00, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dimethylsulfamoylamino)phenyl]prop-2-enoic acid is sourced from PubChem (CID 54971920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).