3-N-(2-methoxyethyl)-3-N-prop-2-enylbenzene-1,3-disulfonamide

C12H18N2O5S2 — CID 103339915

IUPAC3-N-(2-methoxyethyl)-3-N-prop-2-enylbenzene-1,3-disulfonamide
SMILESC=CCN(CCOC)S(=O)(=O)c1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C12H18N2O5S2/c1-3-7-14(8-9-19-2)21(17,18)12-6-4-5-11(10-12)20(13,15)16/h3-6,10H,1,7-9H2,2H3,(H2,13,15,16)
InChIKeyQYCYTDRJSNWFIB-UHFFFAOYSA-N
MW334.42 g/mol
LogP0.16
Rot. Bonds8

About 3-N-(2-methoxyethyl)-3-N-prop-2-enylbenzene-1,3-disulfonamide

3-N-(2-methoxyethyl)-3-N-prop-2-enylbenzene-1,3-disulfonamide (PubChem CID 103339915) has the molecular formula C12H18N2O5S2 and a molecular weight of 334.42 g/mol. Its IUPAC name is 3-N-(2-methoxyethyl)-3-N-prop-2-enylbenzene-1,3-disulfonamide.

Molecular Properties

Compound Name3-N-(2-methoxyethyl)-3-N-prop-2-enylbenzene-1,3-disulfonamide
PubChem CID103339915
Molecular FormulaC12H18N2O5S2
Molecular Weight334.42 g/mol
Exact Mass334.07
IUPAC Name3-N-(2-methoxyethyl)-3-N-prop-2-enylbenzene-1,3-disulfonamide
SMILESC=CCN(CCOC)S(=O)(=O)c1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C12H18N2O5S2/c1-3-7-14(8-9-19-2)21(17,18)12-6-4-5-11(10-12)20(13,15)16/h3-6,10H,1,7-9H2,2H3,(H2,13,15,16)
InChIKeyQYCYTDRJSNWFIB-UHFFFAOYSA-N
XLogP0.16
TPSA106.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-N-ethyl-3-N-(2-methoxyethyl)benzene-1,3-disulfonamide
CID 61384378
3-bromo-4-methoxy-N-(2-methoxyethyl)-N-prop-2-enylbenzenesulfonamide
CID 103340012
3-chloro-4-(hydroxymethyl)-N-(2-methoxyethyl)-N-prop-2-enylbenzenesulfonamide
CID 107090912
N-(2-methoxyethyl)-2-methyl-N-prop-2-enylbenzenesulfonamide
CID 103340514
2,5-dibromo-N-(2-methoxyethyl)-N-prop-2-enylbenzenesulfonamide
CID 103340007
3-[2-methoxyethyl(prop-2-enyl)sulfamoyl]-2-methylbenzoic acid
CID 103338546
3-N-ethyl-3-N-propylbenzene-1,3-disulfonamide
CID 43269074
5-(aminomethyl)-2-methoxy-N-(2-methoxyethyl)-N-prop-2-enylbenzenesulfonamide
CID 103340767
3-[bis(2-methoxyethyl)sulfamoyl]benzoic acid
CID 2119389
1-ethyl-5-(hydroxymethyl)-N-(2-methoxyethyl)-N-prop-2-enylpyrrole-3-sulfonamide
CID 103340591
3-cyano-N-(2-methoxyethyl)-N-(3-methoxypropyl)benzenesulfonamide
CID 61060489
3-amino-4-bromo-N,N-bis(2-methoxyethyl)benzenesulfonamide
CID 115328826

Frequently Asked Questions

What is the IUPAC name of 3-N-(2-methoxyethyl)-3-N-prop-2-enylbenzene-1,3-disulfonamide?
The IUPAC name of 3-N-(2-methoxyethyl)-3-N-prop-2-enylbenzene-1,3-disulfonamide (CID 103339915) is 3-N-(2-methoxyethyl)-3-N-prop-2-enylbenzene-1,3-disulfonamide.
What is the SMILES notation for 3-N-(2-methoxyethyl)-3-N-prop-2-enylbenzene-1,3-disulfonamide?
The canonical SMILES for 3-N-(2-methoxyethyl)-3-N-prop-2-enylbenzene-1,3-disulfonamide is C=CCN(CCOC)S(=O)(=O)c1cccc(S(N)(=O)=O)c1.
What is the InChIKey of 3-N-(2-methoxyethyl)-3-N-prop-2-enylbenzene-1,3-disulfonamide?
The InChIKey is QYCYTDRJSNWFIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O5S2/c1-3-7-14(8-9-19-2)21(17,18)12-6-4-5-11(10-12)20(13,15)16/h3-6,10H,1,7-9H2,2H3,(H2,13,15,16).
What are the key properties of 3-N-(2-methoxyethyl)-3-N-prop-2-enylbenzene-1,3-disulfonamide?
3-N-(2-methoxyethyl)-3-N-prop-2-enylbenzene-1,3-disulfonamide has a molecular weight of 334.42 g/mol, XLogP of 0.16, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(2-methoxyethyl)-3-N-prop-2-enylbenzene-1,3-disulfonamide is sourced from PubChem (CID 103339915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).