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

C7H14N2O4S — CID 106340210

IUPAC(E)-3-[3-(methanesulfonamido)propylamino]prop-2-enoic acid
SMILESCS(=O)(=O)NCCCN/C=C/C(=O)O
InChIInChI=1S/C7H14N2O4S/c1-14(12,13)9-5-2-4-8-6-3-7(10)11/h3,6,8-9H,2,4-5H2,1H3,(H,10,11)/b6-3+
InChIKeyJEFDVLLBAXSXFF-ZZXKWVIFSA-N
MW222.27 g/mol
LogP-0.89
Rot. Bonds7

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

(E)-3-[3-(methanesulfonamido)propylamino]prop-2-enoic acid (PubChem CID 106340210) has the molecular formula C7H14N2O4S and a molecular weight of 222.27 g/mol. Its IUPAC name is (E)-3-[3-(methanesulfonamido)propylamino]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(methanesulfonamido)propylamino]prop-2-enoic acid
PubChem CID106340210
Molecular FormulaC7H14N2O4S
Molecular Weight222.27 g/mol
Exact Mass222.07
IUPAC Name(E)-3-[3-(methanesulfonamido)propylamino]prop-2-enoic acid
SMILESCS(=O)(=O)NCCCN/C=C/C(=O)O
InChIInChI=1S/C7H14N2O4S/c1-14(12,13)9-5-2-4-8-6-3-7(10)11/h3,6,8-9H,2,4-5H2,1H3,(H,10,11)/b6-3+
InChIKeyJEFDVLLBAXSXFF-ZZXKWVIFSA-N
XLogP-0.89
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.27
LogP ≤ 5-0.89
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-[3-(methanesulfonamido)propylamino]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-(methanesulfonamido)propylamino]prop-2-enoic acid (CID 106340210) is (E)-3-[3-(methanesulfonamido)propylamino]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(methanesulfonamido)propylamino]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(methanesulfonamido)propylamino]prop-2-enoic acid is CS(=O)(=O)NCCCN/C=C/C(=O)O.
What is the InChIKey of (E)-3-[3-(methanesulfonamido)propylamino]prop-2-enoic acid?
The InChIKey is JEFDVLLBAXSXFF-ZZXKWVIFSA-N. The full InChI is InChI=1S/C7H14N2O4S/c1-14(12,13)9-5-2-4-8-6-3-7(10)11/h3,6,8-9H,2,4-5H2,1H3,(H,10,11)/b6-3+.
What are the key properties of (E)-3-[3-(methanesulfonamido)propylamino]prop-2-enoic acid?
(E)-3-[3-(methanesulfonamido)propylamino]prop-2-enoic acid has a molecular weight of 222.27 g/mol, XLogP of -0.89, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(methanesulfonamido)propylamino]prop-2-enoic acid is sourced from PubChem (CID 106340210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).