(E)-4-[2-(methanesulfonamido)ethylamino]but-2-enoic acid

C7H14N2O4S — CID 103239004

IUPAC(E)-4-[2-(methanesulfonamido)ethylamino]but-2-enoic acid
SMILESCS(=O)(=O)NCCNC/C=C/C(=O)O
InChIInChI=1S/C7H14N2O4S/c1-14(12,13)9-6-5-8-4-2-3-7(10)11/h2-3,8-9H,4-6H2,1H3,(H,10,11)/b3-2+
InChIKeyMZTXFLUYASPRSZ-NSCUHMNNSA-N
MW222.27 g/mol
LogP-1.23
Rot. Bonds7

About (E)-4-[2-(methanesulfonamido)ethylamino]but-2-enoic acid

(E)-4-[2-(methanesulfonamido)ethylamino]but-2-enoic acid (PubChem CID 103239004) has the molecular formula C7H14N2O4S and a molecular weight of 222.27 g/mol. Its IUPAC name is (E)-4-[2-(methanesulfonamido)ethylamino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[2-(methanesulfonamido)ethylamino]but-2-enoic acid
PubChem CID103239004
Molecular FormulaC7H14N2O4S
Molecular Weight222.27 g/mol
Exact Mass222.07
IUPAC Name(E)-4-[2-(methanesulfonamido)ethylamino]but-2-enoic acid
SMILESCS(=O)(=O)NCCNC/C=C/C(=O)O
InChIInChI=1S/C7H14N2O4S/c1-14(12,13)9-6-5-8-4-2-3-7(10)11/h2-3,8-9H,4-6H2,1H3,(H,10,11)/b3-2+
InChIKeyMZTXFLUYASPRSZ-NSCUHMNNSA-N
XLogP-1.23
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 ≤ 5-1.23
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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Related Compounds

(E)-4-(2-methylsulfonylethylamino)but-2-enoic acid
CID 103240244
4-(2-Methylsulfonylethylamino)but-2-enoic acid
CID 141145313
(E)-4-[2-(methanesulfonamido)ethylamino]-4-oxobut-2-enoic acid
CID 43546074
4-[2-(Methanesulfonamido)ethylamino]-2-methylbut-2-enoic acid
CID 103238992
4-[2-(Methanesulfonamido)ethylamino]-3-methylbut-2-enoic acid
CID 103239006
(E)-4-[3-[ethyl(methylsulfonyl)amino]propylamino]but-2-enoic acid
CID 103241533
4-[[2-(Methanesulfonamido)-2-methylpropyl]amino]-2-methylbut-2-enoic acid
CID 103252141
(E)-4-[[2-(methanesulfonamido)-2-methylpropyl]amino]but-2-enoic acid
CID 103252149
4-[[2-(Methanesulfonamido)-2-methylpropyl]amino]-3-methylbut-2-enoic acid
CID 103252150
(E)-4-[3-(methanesulfonamido)propylamino]but-2-enoic acid
CID 106340220

Frequently Asked Questions

What is the IUPAC name of (E)-4-[2-(methanesulfonamido)ethylamino]but-2-enoic acid?
The IUPAC name of (E)-4-[2-(methanesulfonamido)ethylamino]but-2-enoic acid (CID 103239004) is (E)-4-[2-(methanesulfonamido)ethylamino]but-2-enoic acid.
What is the SMILES notation for (E)-4-[2-(methanesulfonamido)ethylamino]but-2-enoic acid?
The canonical SMILES for (E)-4-[2-(methanesulfonamido)ethylamino]but-2-enoic acid is CS(=O)(=O)NCCNC/C=C/C(=O)O.
What is the InChIKey of (E)-4-[2-(methanesulfonamido)ethylamino]but-2-enoic acid?
The InChIKey is MZTXFLUYASPRSZ-NSCUHMNNSA-N. The full InChI is InChI=1S/C7H14N2O4S/c1-14(12,13)9-6-5-8-4-2-3-7(10)11/h2-3,8-9H,4-6H2,1H3,(H,10,11)/b3-2+.
What are the key properties of (E)-4-[2-(methanesulfonamido)ethylamino]but-2-enoic acid?
(E)-4-[2-(methanesulfonamido)ethylamino]but-2-enoic acid has a molecular weight of 222.27 g/mol, XLogP of -1.23, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-(methanesulfonamido)ethylamino]but-2-enoic acid is sourced from PubChem (CID 103239004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).