(E)-3-[3-(sulfamoylamino)phenyl]prop-2-enoic acid

C9H10N2O4S — CID 114959003

IUPAC(E)-3-[3-(sulfamoylamino)phenyl]prop-2-enoic acid
SMILESNS(=O)(=O)Nc1cccc(/C=C/C(=O)O)c1
InChIInChI=1S/C9H10N2O4S/c10-16(14,15)11-8-3-1-2-7(6-8)4-5-9(12)13/h1-6,11H,(H,12,13)(H2,10,14,15)/b5-4+
InChIKeyXHJAEAIKVGDYHR-SNAWJCMRSA-N
MW242.26 g/mol
LogP0.40
Rot. Bonds4

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

(E)-3-[3-(sulfamoylamino)phenyl]prop-2-enoic acid (PubChem CID 114959003) has the molecular formula C9H10N2O4S and a molecular weight of 242.26 g/mol. Its IUPAC name is (E)-3-[3-(sulfamoylamino)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(sulfamoylamino)phenyl]prop-2-enoic acid
PubChem CID114959003
Molecular FormulaC9H10N2O4S
Molecular Weight242.26 g/mol
Exact Mass242.04
IUPAC Name(E)-3-[3-(sulfamoylamino)phenyl]prop-2-enoic acid
SMILESNS(=O)(=O)Nc1cccc(/C=C/C(=O)O)c1
InChIInChI=1S/C9H10N2O4S/c10-16(14,15)11-8-3-1-2-7(6-8)4-5-9(12)13/h1-6,11H,(H,12,13)(H2,10,14,15)/b5-4+
InChIKeyXHJAEAIKVGDYHR-SNAWJCMRSA-N
XLogP0.40
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.26
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(propan-2-ylsulfonylamino)phenyl]prop-2-enoic acid
CID 54971187
3-[3-(dimethylsulfamoylamino)phenyl]prop-2-enoic acid
CID 54971920
(E)-3-[3-(propylsulfonylamino)phenyl]prop-2-enoic acid
CID 78971626
3-[3-[(2-ethoxy-2-oxoethyl)sulfonylamino]phenyl]prop-2-enoic acid
CID 76906569
3-[3-[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]phenyl]prop-2-enoic acid
CID 76906606
(E)-3-[3-[(4-methylphenoxy)sulfonylamino]phenyl]prop-2-enoic acid
CID 53297643
3-[3-[(4-sulfamoylphenyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 3530027
(E)-3-[3-(methylcarbamoylamino)phenyl]prop-2-enoic acid
CID 115340518
(E)-3-[3-(2-hydroxyethylamino)phenyl]prop-2-enoic acid
CID 143268431
3-[3-(propanoylamino)phenyl]prop-2-enoic acid
CID 76907771
(E)-3-[3-(4-aminobutanoylamino)phenyl]prop-2-enoic acid
CID 115339757
3-[3-(2-phenylethenylsulfonylamino)phenyl]prop-2-enoate
CID 4741044

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(sulfamoylamino)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-(sulfamoylamino)phenyl]prop-2-enoic acid (CID 114959003) is (E)-3-[3-(sulfamoylamino)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(sulfamoylamino)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(sulfamoylamino)phenyl]prop-2-enoic acid is NS(=O)(=O)Nc1cccc(/C=C/C(=O)O)c1.
What is the InChIKey of (E)-3-[3-(sulfamoylamino)phenyl]prop-2-enoic acid?
The InChIKey is XHJAEAIKVGDYHR-SNAWJCMRSA-N. The full InChI is InChI=1S/C9H10N2O4S/c10-16(14,15)11-8-3-1-2-7(6-8)4-5-9(12)13/h1-6,11H,(H,12,13)(H2,10,14,15)/b5-4+.
What are the key properties of (E)-3-[3-(sulfamoylamino)phenyl]prop-2-enoic acid?
(E)-3-[3-(sulfamoylamino)phenyl]prop-2-enoic acid has a molecular weight of 242.26 g/mol, XLogP of 0.40, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(sulfamoylamino)phenyl]prop-2-enoic acid is sourced from PubChem (CID 114959003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).