(E)-3-[2-fluoro-5-(methoxycarbonylsulfamoylamino)phenyl]prop-2-enoic acid

C11H11FN2O6S — CID 114466175

IUPAC(E)-3-[2-fluoro-5-(methoxycarbonylsulfamoylamino)phenyl]prop-2-enoic acid
SMILESCOC(=O)NS(=O)(=O)Nc1ccc(F)c(/C=C/C(=O)O)c1
InChIInChI=1S/C11H11FN2O6S/c1-20-11(17)14-21(18,19)13-8-3-4-9(12)7(6-8)2-5-10(15)16/h2-6,13H,1H3,(H,14,17)(H,15,16)/b5-2+
InChIKeyOXNQIJQPMNXEKB-GORDUTHDSA-N
MW318.28 g/mol
LogP0.94
Rot. Bonds5

About (E)-3-[2-fluoro-5-(methoxycarbonylsulfamoylamino)phenyl]prop-2-enoic acid

(E)-3-[2-fluoro-5-(methoxycarbonylsulfamoylamino)phenyl]prop-2-enoic acid (PubChem CID 114466175) has the molecular formula C11H11FN2O6S and a molecular weight of 318.28 g/mol. Its IUPAC name is (E)-3-[2-fluoro-5-(methoxycarbonylsulfamoylamino)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-fluoro-5-(methoxycarbonylsulfamoylamino)phenyl]prop-2-enoic acid
PubChem CID114466175
Molecular FormulaC11H11FN2O6S
Molecular Weight318.28 g/mol
Exact Mass318.03
IUPAC Name(E)-3-[2-fluoro-5-(methoxycarbonylsulfamoylamino)phenyl]prop-2-enoic acid
SMILESCOC(=O)NS(=O)(=O)Nc1ccc(F)c(/C=C/C(=O)O)c1
InChIInChI=1S/C11H11FN2O6S/c1-20-11(17)14-21(18,19)13-8-3-4-9(12)7(6-8)2-5-10(15)16/h2-6,13H,1H3,(H,14,17)(H,15,16)/b5-2+
InChIKeyOXNQIJQPMNXEKB-GORDUTHDSA-N
XLogP0.94
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.28
LogP ≤ 50.94
H-Bond Donors ≤ 53
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-[5-(difluoromethylsulfonylamino)-2-fluorophenyl]prop-2-enoic acid
CID 104781473
methyl N-[(3-carbamothioyl-4-fluorophenyl)sulfamoyl]carbamate
CID 114463601
(E)-3-[2-fluoro-5-(3-methoxypropanoylamino)phenyl]prop-2-enoic acid
CID 104781352
(E)-3-[5-(2,2-dimethylpropanoylamino)-2-fluorophenyl]prop-2-enoic acid
CID 104781376
methyl N-[[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]sulfamoyl]carbamate
CID 114465765
(E)-3-[2-fluoro-5-(3-methoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoic acid
CID 169479604
(E)-3-[2-fluoro-5-(propan-2-ylcarbamoylamino)phenyl]prop-2-enoic acid
CID 113452465
(E)-3-[2-fluoro-5-[(2-methylcyclopropanecarbonyl)amino]phenyl]prop-2-enoic acid
CID 104781413
(E)-3-[2-(methoxycarbonylsulfamoylamino)-4-pyridinyl]prop-2-enoic acid
CID 102822187
(E)-3-[2-fluoro-5-(pentanoylamino)phenyl]prop-2-enoic acid
CID 104781397
(E)-3-(5-chloro-2-fluorophenyl)prop-2-enoic acid
CID 22292347
methyl N-[(4-bromo-3-chlorophenyl)sulfamoyl]carbamate
CID 107612728

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-fluoro-5-(methoxycarbonylsulfamoylamino)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-fluoro-5-(methoxycarbonylsulfamoylamino)phenyl]prop-2-enoic acid (CID 114466175) is (E)-3-[2-fluoro-5-(methoxycarbonylsulfamoylamino)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-fluoro-5-(methoxycarbonylsulfamoylamino)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-fluoro-5-(methoxycarbonylsulfamoylamino)phenyl]prop-2-enoic acid is COC(=O)NS(=O)(=O)Nc1ccc(F)c(/C=C/C(=O)O)c1.
What is the InChIKey of (E)-3-[2-fluoro-5-(methoxycarbonylsulfamoylamino)phenyl]prop-2-enoic acid?
The InChIKey is OXNQIJQPMNXEKB-GORDUTHDSA-N. The full InChI is InChI=1S/C11H11FN2O6S/c1-20-11(17)14-21(18,19)13-8-3-4-9(12)7(6-8)2-5-10(15)16/h2-6,13H,1H3,(H,14,17)(H,15,16)/b5-2+.
What are the key properties of (E)-3-[2-fluoro-5-(methoxycarbonylsulfamoylamino)phenyl]prop-2-enoic acid?
(E)-3-[2-fluoro-5-(methoxycarbonylsulfamoylamino)phenyl]prop-2-enoic acid has a molecular weight of 318.28 g/mol, XLogP of 0.94, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-fluoro-5-(methoxycarbonylsulfamoylamino)phenyl]prop-2-enoic acid is sourced from PubChem (CID 114466175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).