2,4-difluoro-3-(hydroxymethyl)-N-(2-methoxyethyl)-N-prop-2-enylbenzenesulfonamide

C13H17F2NO4S — CID 103340564

IUPAC2,4-difluoro-3-(hydroxymethyl)-N-(2-methoxyethyl)-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(CCOC)S(=O)(=O)c1ccc(F)c(CO)c1F
InChIInChI=1S/C13H17F2NO4S/c1-3-6-16(7-8-20-2)21(18,19)12-5-4-11(14)10(9-17)13(12)15/h3-5,17H,1,6-9H2,2H3
InChIKeyTYYJHUHLDRBBJK-UHFFFAOYSA-N
MW321.35 g/mol
LogP1.28
Rot. Bonds8

About 2,4-difluoro-3-(hydroxymethyl)-N-(2-methoxyethyl)-N-prop-2-enylbenzenesulfonamide

2,4-difluoro-3-(hydroxymethyl)-N-(2-methoxyethyl)-N-prop-2-enylbenzenesulfonamide (PubChem CID 103340564) has the molecular formula C13H17F2NO4S and a molecular weight of 321.35 g/mol. Its IUPAC name is 2,4-difluoro-3-(hydroxymethyl)-N-(2-methoxyethyl)-N-prop-2-enylbenzenesulfonamide.

Molecular Properties

Compound Name2,4-difluoro-3-(hydroxymethyl)-N-(2-methoxyethyl)-N-prop-2-enylbenzenesulfonamide
PubChem CID103340564
Molecular FormulaC13H17F2NO4S
Molecular Weight321.35 g/mol
Exact Mass321.08
IUPAC Name2,4-difluoro-3-(hydroxymethyl)-N-(2-methoxyethyl)-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(CCOC)S(=O)(=O)c1ccc(F)c(CO)c1F
InChIInChI=1S/C13H17F2NO4S/c1-3-6-16(7-8-20-2)21(18,19)12-5-4-11(14)10(9-17)13(12)15/h3-5,17H,1,6-9H2,2H3
InChIKeyTYYJHUHLDRBBJK-UHFFFAOYSA-N
XLogP1.28
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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-chloro-4-(hydroxymethyl)-N-(2-methoxyethyl)-N-prop-2-enylbenzenesulfonamide
CID 107090912
2-fluoro-N-(2-hydroxyethyl)-5-methyl-N-prop-2-enylbenzenesulfonamide
CID 115754678
3-N-(2-methoxyethyl)-3-N-prop-2-enylbenzene-1,3-disulfonamide
CID 103339915
5-(aminomethyl)-2-methoxy-N-(2-methoxyethyl)-N-prop-2-enylbenzenesulfonamide
CID 103340767
1-ethyl-5-(hydroxymethyl)-N-(2-methoxyethyl)-N-prop-2-enylpyrrole-3-sulfonamide
CID 103340591
3-bromo-4-methoxy-N-(2-methoxyethyl)-N-prop-2-enylbenzenesulfonamide
CID 103340012
2-fluoro-4-(hydroxymethyl)-N-(2-methoxyethyl)-N-(2-methylpropyl)benzenesulfonamide
CID 79178570
2-hydroxy-N-(2-methoxyethyl)-N-prop-2-enylethanesulfonamide
CID 103339659
5-(ethylaminomethyl)-N-(2-methoxyethyl)-N-prop-2-enylpyridine-2-sulfonamide
CID 103340666

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-3-(hydroxymethyl)-N-(2-methoxyethyl)-N-prop-2-enylbenzenesulfonamide?
The IUPAC name of 2,4-difluoro-3-(hydroxymethyl)-N-(2-methoxyethyl)-N-prop-2-enylbenzenesulfonamide (CID 103340564) is 2,4-difluoro-3-(hydroxymethyl)-N-(2-methoxyethyl)-N-prop-2-enylbenzenesulfonamide.
What is the SMILES notation for 2,4-difluoro-3-(hydroxymethyl)-N-(2-methoxyethyl)-N-prop-2-enylbenzenesulfonamide?
The canonical SMILES for 2,4-difluoro-3-(hydroxymethyl)-N-(2-methoxyethyl)-N-prop-2-enylbenzenesulfonamide is C=CCN(CCOC)S(=O)(=O)c1ccc(F)c(CO)c1F.
What is the InChIKey of 2,4-difluoro-3-(hydroxymethyl)-N-(2-methoxyethyl)-N-prop-2-enylbenzenesulfonamide?
The InChIKey is TYYJHUHLDRBBJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO4S/c1-3-6-16(7-8-20-2)21(18,19)12-5-4-11(14)10(9-17)13(12)15/h3-5,17H,1,6-9H2,2H3.
What are the key properties of 2,4-difluoro-3-(hydroxymethyl)-N-(2-methoxyethyl)-N-prop-2-enylbenzenesulfonamide?
2,4-difluoro-3-(hydroxymethyl)-N-(2-methoxyethyl)-N-prop-2-enylbenzenesulfonamide has a molecular weight of 321.35 g/mol, XLogP of 1.28, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-3-(hydroxymethyl)-N-(2-methoxyethyl)-N-prop-2-enylbenzenesulfonamide is sourced from PubChem (CID 103340564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).