2,3-difluoro-5-(methylaminomethyl)-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide

C14H20F2N2O2S — CID 105123204

IUPAC2,3-difluoro-5-(methylaminomethyl)-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(C(C)C)S(=O)(=O)c1cc(CNC)cc(F)c1F
InChIInChI=1S/C14H20F2N2O2S/c1-5-6-18(10(2)3)21(19,20)13-8-11(9-17-4)7-12(15)14(13)16/h5,7-8,10,17H,1,6,9H2,2-4H3
InChIKeySWGLDTVEGAXECD-UHFFFAOYSA-N
MW318.39 g/mol
LogP2.27
Rot. Bonds7

About 2,3-difluoro-5-(methylaminomethyl)-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide

2,3-difluoro-5-(methylaminomethyl)-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide (PubChem CID 105123204) has the molecular formula C14H20F2N2O2S and a molecular weight of 318.39 g/mol. Its IUPAC name is 2,3-difluoro-5-(methylaminomethyl)-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide.

Molecular Properties

Compound Name2,3-difluoro-5-(methylaminomethyl)-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide
PubChem CID105123204
Molecular FormulaC14H20F2N2O2S
Molecular Weight318.39 g/mol
Exact Mass318.12
IUPAC Name2,3-difluoro-5-(methylaminomethyl)-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(C(C)C)S(=O)(=O)c1cc(CNC)cc(F)c1F
InChIInChI=1S/C14H20F2N2O2S/c1-5-6-18(10(2)3)21(19,20)13-8-11(9-17-4)7-12(15)14(13)16/h5,7-8,10,17H,1,6,9H2,2-4H3
InChIKeySWGLDTVEGAXECD-UHFFFAOYSA-N
XLogP2.27
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
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

N-ethyl-5-(ethylaminomethyl)-2,3-difluoro-N-prop-2-enylbenzenesulfonamide
CID 105123187
2,3-difluoro-N-methyl-N-propan-2-yl-5-[(propan-2-ylamino)methyl]benzenesulfonamide
CID 105118979
N-cyclopentyl-2,3-difluoro-N-methyl-5-(methylaminomethyl)benzenesulfonamide
CID 105119398
2-amino-5-bromo-4-fluoro-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide
CID 106491536
2,3-difluoro-5-(methylaminomethyl)-N-(3-methylpentan-2-yl)benzenesulfonamide
CID 106053788
N-(cyclobutylmethyl)-2,3-difluoro-N-methyl-5-(methylaminomethyl)benzenesulfonamide
CID 105121755
3-amino-5-fluoro-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide
CID 63322234
2-bromo-5-(hydroxymethyl)-3-methyl-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide
CID 114363269
2-amino-5-chloro-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide
CID 61115685
3-amino-5-fluoro-4-methoxy-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide
CID 114625311
3-amino-4-fluoro-5-methyl-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide
CID 115421355
3-bromo-N-butan-2-yl-N-ethyl-2-methyl-5-(methylaminomethyl)benzenesulfonamide
CID 81481214

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-5-(methylaminomethyl)-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide?
The IUPAC name of 2,3-difluoro-5-(methylaminomethyl)-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide (CID 105123204) is 2,3-difluoro-5-(methylaminomethyl)-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide.
What is the SMILES notation for 2,3-difluoro-5-(methylaminomethyl)-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide?
The canonical SMILES for 2,3-difluoro-5-(methylaminomethyl)-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide is C=CCN(C(C)C)S(=O)(=O)c1cc(CNC)cc(F)c1F.
What is the InChIKey of 2,3-difluoro-5-(methylaminomethyl)-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide?
The InChIKey is SWGLDTVEGAXECD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2N2O2S/c1-5-6-18(10(2)3)21(19,20)13-8-11(9-17-4)7-12(15)14(13)16/h5,7-8,10,17H,1,6,9H2,2-4H3.
What are the key properties of 2,3-difluoro-5-(methylaminomethyl)-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide?
2,3-difluoro-5-(methylaminomethyl)-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide has a molecular weight of 318.39 g/mol, XLogP of 2.27, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-5-(methylaminomethyl)-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide is sourced from PubChem (CID 105123204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).