(E)-3-[2-(methoxycarbonylsulfamoylamino)-4-pyridinyl]prop-2-enoic acid

C10H11N3O6S — CID 102822187

IUPAC(E)-3-[2-(methoxycarbonylsulfamoylamino)-4-pyridinyl]prop-2-enoic acid
SMILESCOC(=O)NS(=O)(=O)Nc1cc(/C=C/C(=O)O)ccn1
InChIInChI=1S/C10H11N3O6S/c1-19-10(16)13-20(17,18)12-8-6-7(4-5-11-8)2-3-9(14)15/h2-6H,1H3,(H,11,12)(H,13,16)(H,14,15)/b3-2+
InChIKeyHCLJNVLKEYSORR-NSCUHMNNSA-N
MW301.28 g/mol
LogP0.19
Rot. Bonds5

About (E)-3-[2-(methoxycarbonylsulfamoylamino)-4-pyridinyl]prop-2-enoic acid

(E)-3-[2-(methoxycarbonylsulfamoylamino)-4-pyridinyl]prop-2-enoic acid (PubChem CID 102822187) has the molecular formula C10H11N3O6S and a molecular weight of 301.28 g/mol. Its IUPAC name is (E)-3-[2-(methoxycarbonylsulfamoylamino)-4-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(methoxycarbonylsulfamoylamino)-4-pyridinyl]prop-2-enoic acid
PubChem CID102822187
Molecular FormulaC10H11N3O6S
Molecular Weight301.28 g/mol
Exact Mass301.04
IUPAC Name(E)-3-[2-(methoxycarbonylsulfamoylamino)-4-pyridinyl]prop-2-enoic acid
SMILESCOC(=O)NS(=O)(=O)Nc1cc(/C=C/C(=O)O)ccn1
InChIInChI=1S/C10H11N3O6S/c1-19-10(16)13-20(17,18)12-8-6-7(4-5-11-8)2-3-9(14)15/h2-6H,1H3,(H,11,12)(H,13,16)(H,14,15)/b3-2+
InChIKeyHCLJNVLKEYSORR-NSCUHMNNSA-N
XLogP0.19
TPSA134.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.28
LogP ≤ 50.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[2-(tert-butylsulfonylamino)-4-pyridinyl]prop-2-enoic acid
CID 102822185
(E)-3-[2-(3-methoxypropylsulfonylamino)-4-pyridinyl]prop-2-enoic acid
CID 102822156
(E)-3-[2-(2,2-dimethylpropylsulfonylamino)-4-pyridinyl]prop-2-enoic acid
CID 102822165
(E)-3-[2-(3,3-dimethylbutylsulfonylamino)-4-pyridinyl]prop-2-enoic acid
CID 103521689
(E)-3-[2-(1-cyanoethylsulfonylamino)-4-pyridinyl]prop-2-enoic acid
CID 102822166
(E)-3-[2-[(2-methyl-1H-imidazol-5-yl)sulfonylamino]-4-pyridinyl]prop-2-enoic acid
CID 102822148
3-(2-methoxycarbonyl-4-pyridinyl)prop-2-enoic acid
CID 169460728
(E)-3-[2-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]-4-pyridinyl]prop-2-enoic acid
CID 102822032
(E)-3-[2-(3,3-dimethylbutanoylamino)-4-pyridinyl]prop-2-enoic acid
CID 102822080
(E)-3-[2-fluoro-5-(methoxycarbonylsulfamoylamino)phenyl]prop-2-enoic acid
CID 114466175
(E)-3-[2-(2-propylpentanoylamino)-4-pyridinyl]prop-2-enoic acid
CID 102822014
(E)-3-(2-methyl-4-pyridinyl)prop-2-enoic acid
CID 12799556

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(methoxycarbonylsulfamoylamino)-4-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(methoxycarbonylsulfamoylamino)-4-pyridinyl]prop-2-enoic acid (CID 102822187) is (E)-3-[2-(methoxycarbonylsulfamoylamino)-4-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(methoxycarbonylsulfamoylamino)-4-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(methoxycarbonylsulfamoylamino)-4-pyridinyl]prop-2-enoic acid is COC(=O)NS(=O)(=O)Nc1cc(/C=C/C(=O)O)ccn1.
What is the InChIKey of (E)-3-[2-(methoxycarbonylsulfamoylamino)-4-pyridinyl]prop-2-enoic acid?
The InChIKey is HCLJNVLKEYSORR-NSCUHMNNSA-N. The full InChI is InChI=1S/C10H11N3O6S/c1-19-10(16)13-20(17,18)12-8-6-7(4-5-11-8)2-3-9(14)15/h2-6H,1H3,(H,11,12)(H,13,16)(H,14,15)/b3-2+.
What are the key properties of (E)-3-[2-(methoxycarbonylsulfamoylamino)-4-pyridinyl]prop-2-enoic acid?
(E)-3-[2-(methoxycarbonylsulfamoylamino)-4-pyridinyl]prop-2-enoic acid has a molecular weight of 301.28 g/mol, XLogP of 0.19, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(methoxycarbonylsulfamoylamino)-4-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 102822187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).