(E)-3-[2-(methanesulfonamido)ethylamino]prop-2-enoic acid

C6H12N2O4S — CID 103239025

IUPAC(E)-3-[2-(methanesulfonamido)ethylamino]prop-2-enoic acid
SMILESCS(=O)(=O)NCCN/C=C/C(=O)O
InChIInChI=1S/C6H12N2O4S/c1-13(11,12)8-5-4-7-3-2-6(9)10/h2-3,7-8H,4-5H2,1H3,(H,9,10)/b3-2+
InChIKeyOJOUVJLJTPKZPY-NSCUHMNNSA-N
MW208.24 g/mol
LogP-1.28
Rot. Bonds6

About (E)-3-[2-(methanesulfonamido)ethylamino]prop-2-enoic acid

(E)-3-[2-(methanesulfonamido)ethylamino]prop-2-enoic acid (PubChem CID 103239025) has the molecular formula C6H12N2O4S and a molecular weight of 208.24 g/mol. Its IUPAC name is (E)-3-[2-(methanesulfonamido)ethylamino]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(methanesulfonamido)ethylamino]prop-2-enoic acid
PubChem CID103239025
Molecular FormulaC6H12N2O4S
Molecular Weight208.24 g/mol
Exact Mass208.05
IUPAC Name(E)-3-[2-(methanesulfonamido)ethylamino]prop-2-enoic acid
SMILESCS(=O)(=O)NCCN/C=C/C(=O)O
InChIInChI=1S/C6H12N2O4S/c1-13(11,12)8-5-4-7-3-2-6(9)10/h2-3,7-8H,4-5H2,1H3,(H,9,10)/b3-2+
InChIKeyOJOUVJLJTPKZPY-NSCUHMNNSA-N
XLogP-1.28
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.24
LogP ≤ 5-1.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(methanesulfonamido)ethylamino]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(methanesulfonamido)ethylamino]prop-2-enoic acid (CID 103239025) is (E)-3-[2-(methanesulfonamido)ethylamino]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(methanesulfonamido)ethylamino]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(methanesulfonamido)ethylamino]prop-2-enoic acid is CS(=O)(=O)NCCN/C=C/C(=O)O.
What is the InChIKey of (E)-3-[2-(methanesulfonamido)ethylamino]prop-2-enoic acid?
The InChIKey is OJOUVJLJTPKZPY-NSCUHMNNSA-N. The full InChI is InChI=1S/C6H12N2O4S/c1-13(11,12)8-5-4-7-3-2-6(9)10/h2-3,7-8H,4-5H2,1H3,(H,9,10)/b3-2+.
What are the key properties of (E)-3-[2-(methanesulfonamido)ethylamino]prop-2-enoic acid?
(E)-3-[2-(methanesulfonamido)ethylamino]prop-2-enoic acid has a molecular weight of 208.24 g/mol, XLogP of -1.28, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(methanesulfonamido)ethylamino]prop-2-enoic acid is sourced from PubChem (CID 103239025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).