4-[(E)-4-[bis(2-hydroxyethyl)amino]but-2-enyl]sulfonylbenzenesulfonamide

C14H22N2O6S2 — CID 139245097

IUPAC4-[(E)-4-[bis(2-hydroxyethyl)amino]but-2-enyl]sulfonylbenzenesulfonamide
SMILESNS(=O)(=O)c1ccc(S(=O)(=O)C/C=C/CN(CCO)CCO)cc1
InChIInChI=1S/C14H22N2O6S2/c15-24(21,22)14-5-3-13(4-6-14)23(19,20)12-2-1-7-16(8-10-17)9-11-18/h1-6,17-18H,7-12H2,(H2,15,21,22)/b2-1+
InChIKeyNVJWKEYIHHJMOR-OWOJBTEDSA-N
MW378.47 g/mol
LogP-1.05
Rot. Bonds10

About 4-[(E)-4-[bis(2-hydroxyethyl)amino]but-2-enyl]sulfonylbenzenesulfonamide

4-[(E)-4-[bis(2-hydroxyethyl)amino]but-2-enyl]sulfonylbenzenesulfonamide (PubChem CID 139245097) has the molecular formula C14H22N2O6S2 and a molecular weight of 378.47 g/mol. Its IUPAC name is 4-[(E)-4-[bis(2-hydroxyethyl)amino]but-2-enyl]sulfonylbenzenesulfonamide.

Molecular Properties

Compound Name4-[(E)-4-[bis(2-hydroxyethyl)amino]but-2-enyl]sulfonylbenzenesulfonamide
PubChem CID139245097
Molecular FormulaC14H22N2O6S2
Molecular Weight378.47 g/mol
Exact Mass378.09
IUPAC Name4-[(E)-4-[bis(2-hydroxyethyl)amino]but-2-enyl]sulfonylbenzenesulfonamide
SMILESNS(=O)(=O)c1ccc(S(=O)(=O)C/C=C/CN(CCO)CCO)cc1
InChIInChI=1S/C14H22N2O6S2/c15-24(21,22)14-5-3-13(4-6-14)23(19,20)12-2-1-7-16(8-10-17)9-11-18/h1-6,17-18H,7-12H2,(H2,15,21,22)/b2-1+
InChIKeyNVJWKEYIHHJMOR-OWOJBTEDSA-N
XLogP-1.05
TPSA138.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 5-1.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[(E)-4-[bis(2-hydroxyethyl)amino]but-2-enyl]sulfonylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-4-[bis(2-hydroxyethyl)amino]but-2-enyl]sulfonylbenzenesulfonamide?
The IUPAC name of 4-[(E)-4-[bis(2-hydroxyethyl)amino]but-2-enyl]sulfonylbenzenesulfonamide (CID 139245097) is 4-[(E)-4-[bis(2-hydroxyethyl)amino]but-2-enyl]sulfonylbenzenesulfonamide.
What is the SMILES notation for 4-[(E)-4-[bis(2-hydroxyethyl)amino]but-2-enyl]sulfonylbenzenesulfonamide?
The canonical SMILES for 4-[(E)-4-[bis(2-hydroxyethyl)amino]but-2-enyl]sulfonylbenzenesulfonamide is NS(=O)(=O)c1ccc(S(=O)(=O)C/C=C/CN(CCO)CCO)cc1.
What is the InChIKey of 4-[(E)-4-[bis(2-hydroxyethyl)amino]but-2-enyl]sulfonylbenzenesulfonamide?
The InChIKey is NVJWKEYIHHJMOR-OWOJBTEDSA-N. The full InChI is InChI=1S/C14H22N2O6S2/c15-24(21,22)14-5-3-13(4-6-14)23(19,20)12-2-1-7-16(8-10-17)9-11-18/h1-6,17-18H,7-12H2,(H2,15,21,22)/b2-1+.
What are the key properties of 4-[(E)-4-[bis(2-hydroxyethyl)amino]but-2-enyl]sulfonylbenzenesulfonamide?
4-[(E)-4-[bis(2-hydroxyethyl)amino]but-2-enyl]sulfonylbenzenesulfonamide has a molecular weight of 378.47 g/mol, XLogP of -1.05, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-4-[bis(2-hydroxyethyl)amino]but-2-enyl]sulfonylbenzenesulfonamide is sourced from PubChem (CID 139245097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).