N-ethyl-5-(ethylaminomethyl)-2,3-difluoro-N-prop-2-enylbenzenesulfonamide

C14H20F2N2O2S — CID 105123187

IUPACN-ethyl-5-(ethylaminomethyl)-2,3-difluoro-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(CC)S(=O)(=O)c1cc(CNCC)cc(F)c1F
InChIInChI=1S/C14H20F2N2O2S/c1-4-7-18(6-3)21(19,20)13-9-11(10-17-5-2)8-12(15)14(13)16/h4,8-9,17H,1,5-7,10H2,2-3H3
InChIKeyYQAOHGDSVAICKS-UHFFFAOYSA-N
MW318.39 g/mol
LogP2.27
Rot. Bonds8

About N-ethyl-5-(ethylaminomethyl)-2,3-difluoro-N-prop-2-enylbenzenesulfonamide

N-ethyl-5-(ethylaminomethyl)-2,3-difluoro-N-prop-2-enylbenzenesulfonamide (PubChem CID 105123187) has the molecular formula C14H20F2N2O2S and a molecular weight of 318.39 g/mol. Its IUPAC name is N-ethyl-5-(ethylaminomethyl)-2,3-difluoro-N-prop-2-enylbenzenesulfonamide.

Molecular Properties

Compound NameN-ethyl-5-(ethylaminomethyl)-2,3-difluoro-N-prop-2-enylbenzenesulfonamide
PubChem CID105123187
Molecular FormulaC14H20F2N2O2S
Molecular Weight318.39 g/mol
Exact Mass318.12
IUPAC NameN-ethyl-5-(ethylaminomethyl)-2,3-difluoro-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(CC)S(=O)(=O)c1cc(CNCC)cc(F)c1F
InChIInChI=1S/C14H20F2N2O2S/c1-4-7-18(6-3)21(19,20)13-9-11(10-17-5-2)8-12(15)14(13)16/h4,8-9,17H,1,5-7,10H2,2-3H3
InChIKeyYQAOHGDSVAICKS-UHFFFAOYSA-N
XLogP2.27
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.39
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(ethylaminomethyl)-2,3-difluorobenzenesulfonamide
CID 105120231
2,3-difluoro-5-(methylaminomethyl)-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide
CID 105123204
N-ethyl-2-fluoro-N-prop-2-enylbenzenesulfonamide
CID 115279924
5-(ethylaminomethyl)-2,3-difluoro-N-propylbenzenesulfonamide
CID 105120027
5-(aminomethyl)-N-butyl-N-ethyl-2,3-difluorobenzenesulfonamide
CID 105118929
4-bromo-N-ethyl-2-fluoro-N-prop-2-enylbenzenesulfonamide
CID 116528768
N-ethyl-2-methoxy-4-(methylaminomethyl)-N-prop-2-enylbenzenesulfonamide
CID 102704691
N-[(3,4-difluoro-5-thiomorpholin-4-ylsulfonylphenyl)methyl]ethanamine
CID 105119204
N-cyclobutyl-5-(ethylaminomethyl)-2,3-difluorobenzenesulfonamide
CID 105121638
2-bromo-N-ethyl-5-(hydroxymethyl)-3-methyl-N-prop-2-enylbenzenesulfonamide
CID 114363266
5-fluoro-2-(methylaminomethyl)-N,N-bis(prop-2-enyl)benzenesulfonamide
CID 102920199
N-ethyl-4-fluoro-2,6-dimethyl-N-prop-2-enylbenzenesulfonamide
CID 107327365

Frequently Asked Questions

What is the IUPAC name of N-ethyl-5-(ethylaminomethyl)-2,3-difluoro-N-prop-2-enylbenzenesulfonamide?
The IUPAC name of N-ethyl-5-(ethylaminomethyl)-2,3-difluoro-N-prop-2-enylbenzenesulfonamide (CID 105123187) is N-ethyl-5-(ethylaminomethyl)-2,3-difluoro-N-prop-2-enylbenzenesulfonamide.
What is the SMILES notation for N-ethyl-5-(ethylaminomethyl)-2,3-difluoro-N-prop-2-enylbenzenesulfonamide?
The canonical SMILES for N-ethyl-5-(ethylaminomethyl)-2,3-difluoro-N-prop-2-enylbenzenesulfonamide is C=CCN(CC)S(=O)(=O)c1cc(CNCC)cc(F)c1F.
What is the InChIKey of N-ethyl-5-(ethylaminomethyl)-2,3-difluoro-N-prop-2-enylbenzenesulfonamide?
The InChIKey is YQAOHGDSVAICKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2N2O2S/c1-4-7-18(6-3)21(19,20)13-9-11(10-17-5-2)8-12(15)14(13)16/h4,8-9,17H,1,5-7,10H2,2-3H3.
What are the key properties of N-ethyl-5-(ethylaminomethyl)-2,3-difluoro-N-prop-2-enylbenzenesulfonamide?
N-ethyl-5-(ethylaminomethyl)-2,3-difluoro-N-prop-2-enylbenzenesulfonamide has a molecular weight of 318.39 g/mol, XLogP of 2.27, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-5-(ethylaminomethyl)-2,3-difluoro-N-prop-2-enylbenzenesulfonamide is sourced from PubChem (CID 105123187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).