4-N-(2-but-3-enoxyethyl)benzene-1,4-disulfonamide

C12H18N2O5S2 — CID 103854020

IUPAC4-N-(2-but-3-enoxyethyl)benzene-1,4-disulfonamide
SMILESC=CCCOCCNS(=O)(=O)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C12H18N2O5S2/c1-2-3-9-19-10-8-14-21(17,18)12-6-4-11(5-7-12)20(13,15)16/h2,4-7,14H,1,3,8-10H2,(H2,13,15,16)
InChIKeyFNUVWKMGNAANLW-UHFFFAOYSA-N
MW334.42 g/mol
LogP0.20
Rot. Bonds9

About 4-N-(2-but-3-enoxyethyl)benzene-1,4-disulfonamide

4-N-(2-but-3-enoxyethyl)benzene-1,4-disulfonamide (PubChem CID 103854020) has the molecular formula C12H18N2O5S2 and a molecular weight of 334.42 g/mol. Its IUPAC name is 4-N-(2-but-3-enoxyethyl)benzene-1,4-disulfonamide.

Molecular Properties

Compound Name4-N-(2-but-3-enoxyethyl)benzene-1,4-disulfonamide
PubChem CID103854020
Molecular FormulaC12H18N2O5S2
Molecular Weight334.42 g/mol
Exact Mass334.07
IUPAC Name4-N-(2-but-3-enoxyethyl)benzene-1,4-disulfonamide
SMILESC=CCCOCCNS(=O)(=O)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C12H18N2O5S2/c1-2-3-9-19-10-8-14-21(17,18)12-6-4-11(5-7-12)20(13,15)16/h2,4-7,14H,1,3,8-10H2,(H2,13,15,16)
InChIKeyFNUVWKMGNAANLW-UHFFFAOYSA-N
XLogP0.20
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-(2-but-3-enoxyethyl)-4-fluorobenzenesulfonamide
CID 106392666
N-(2-but-3-enoxyethyl)-4-hydroxy-3-nitrobenzenesulfonamide
CID 106402552
3-(2-but-3-enoxyethylsulfamoyl)benzoic acid
CID 106395309
3-amino-N-(2-but-3-enoxyethyl)-5-chloro-4-methylbenzenesulfonamide
CID 106392768
2-amino-N-(2-but-3-enoxyethyl)-6-chlorobenzenesulfonamide
CID 106392649
N-(2-but-3-enoxyethyl)-5,6-dichloropyridine-3-sulfonamide
CID 113339035
5-amino-N-(2-but-3-enoxyethyl)-2,4-difluorobenzenesulfonamide
CID 106392799
2-amino-N-(2-but-3-enoxyethyl)-4-cyanobenzenesulfonamide
CID 106392608
5-amino-2-(2-but-3-enoxyethylamino)benzenesulfonamide
CID 106394307
N-[2-(2-aminoethoxy)ethyl]benzenesulfonamide
CID 63766574
3-N-[2-(2-hydroxyethoxy)ethyl]benzene-1,3-disulfonamide
CID 62497976
N-(2-but-3-enoxyethyl)-5-(ethylaminomethyl)furan-2-sulfonamide
CID 106410034

Frequently Asked Questions

What is the IUPAC name of 4-N-(2-but-3-enoxyethyl)benzene-1,4-disulfonamide?
The IUPAC name of 4-N-(2-but-3-enoxyethyl)benzene-1,4-disulfonamide (CID 103854020) is 4-N-(2-but-3-enoxyethyl)benzene-1,4-disulfonamide.
What is the SMILES notation for 4-N-(2-but-3-enoxyethyl)benzene-1,4-disulfonamide?
The canonical SMILES for 4-N-(2-but-3-enoxyethyl)benzene-1,4-disulfonamide is C=CCCOCCNS(=O)(=O)c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-N-(2-but-3-enoxyethyl)benzene-1,4-disulfonamide?
The InChIKey is FNUVWKMGNAANLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O5S2/c1-2-3-9-19-10-8-14-21(17,18)12-6-4-11(5-7-12)20(13,15)16/h2,4-7,14H,1,3,8-10H2,(H2,13,15,16).
What are the key properties of 4-N-(2-but-3-enoxyethyl)benzene-1,4-disulfonamide?
4-N-(2-but-3-enoxyethyl)benzene-1,4-disulfonamide has a molecular weight of 334.42 g/mol, XLogP of 0.20, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-but-3-enoxyethyl)benzene-1,4-disulfonamide is sourced from PubChem (CID 103854020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).