3-(aminomethyl)-5-chloro-2-fluoro-N-[2-[methyl(propan-2-yl)amino]ethyl]benzenesulfonamide

C13H21ClFN3O2S — CID 106055679

IUPAC3-(aminomethyl)-5-chloro-2-fluoro-N-[2-[methyl(propan-2-yl)amino]ethyl]benzenesulfonamide
SMILESCC(C)N(C)CCNS(=O)(=O)c1cc(Cl)cc(CN)c1F
InChIInChI=1S/C13H21ClFN3O2S/c1-9(2)18(3)5-4-17-21(19,20)12-7-11(14)6-10(8-16)13(12)15/h6-7,9,17H,4-5,8,16H2,1-3H3
InChIKeyJSLYTLVDOXMLEV-UHFFFAOYSA-N
MW337.85 g/mol
LogP1.56
Rot. Bonds7

About 3-(aminomethyl)-5-chloro-2-fluoro-N-[2-[methyl(propan-2-yl)amino]ethyl]benzenesulfonamide

3-(aminomethyl)-5-chloro-2-fluoro-N-[2-[methyl(propan-2-yl)amino]ethyl]benzenesulfonamide (PubChem CID 106055679) has the molecular formula C13H21ClFN3O2S and a molecular weight of 337.85 g/mol. Its IUPAC name is 3-(aminomethyl)-5-chloro-2-fluoro-N-[2-[methyl(propan-2-yl)amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-(aminomethyl)-5-chloro-2-fluoro-N-[2-[methyl(propan-2-yl)amino]ethyl]benzenesulfonamide
PubChem CID106055679
Molecular FormulaC13H21ClFN3O2S
Molecular Weight337.85 g/mol
Exact Mass337.10
IUPAC Name3-(aminomethyl)-5-chloro-2-fluoro-N-[2-[methyl(propan-2-yl)amino]ethyl]benzenesulfonamide
SMILESCC(C)N(C)CCNS(=O)(=O)c1cc(Cl)cc(CN)c1F
InChIInChI=1S/C13H21ClFN3O2S/c1-9(2)18(3)5-4-17-21(19,20)12-7-11(14)6-10(8-16)13(12)15/h6-7,9,17H,4-5,8,16H2,1-3H3
InChIKeyJSLYTLVDOXMLEV-UHFFFAOYSA-N
XLogP1.56
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.85
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(aminomethyl)-5-chloro-N-[2-(dimethylamino)ethyl]-2-methylbenzenesulfonamide
CID 106032749
3-(aminomethyl)-4-chloro-N-[2-[methyl(propan-2-yl)amino]ethyl]benzenesulfonamide
CID 106055705
3-(aminomethyl)-5-chloro-2-fluoro-N-pentan-2-ylbenzenesulfonamide
CID 106046589
3-(aminomethyl)-5-chloro-2-fluoro-N-(1-methoxy-3-methylbutan-2-yl)benzenesulfonamide
CID 106068781
3-(aminomethyl)-5-chloro-2-fluoro-N-(1H-imidazol-2-ylmethyl)benzenesulfonamide
CID 106069348
4-(aminomethyl)-2-bromo-N-[2-[methyl(propan-2-yl)amino]ethyl]benzenesulfonamide
CID 106055573
5-chloro-3-(ethylaminomethyl)-2-fluoro-N-(3-methylbutyl)benzenesulfonamide
CID 106059219
4-(aminomethyl)-2-methoxy-N-[2-[methyl(propan-2-yl)amino]ethyl]benzenesulfonamide
CID 106055671
5-(aminomethyl)-2-bromo-3-methyl-N-[2-[methyl(propan-2-yl)amino]ethyl]benzenesulfonamide
CID 106055720
3-(aminomethyl)-5-chloro-2-fluoro-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
CID 106018286
3-(aminomethyl)-5-chloro-N-(2-ethoxyethyl)-2-methylbenzenesulfonamide
CID 106020144
3-(aminomethyl)-5-chloro-2-fluoro-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzenesulfonamide
CID 106383910

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-5-chloro-2-fluoro-N-[2-[methyl(propan-2-yl)amino]ethyl]benzenesulfonamide?
The IUPAC name of 3-(aminomethyl)-5-chloro-2-fluoro-N-[2-[methyl(propan-2-yl)amino]ethyl]benzenesulfonamide (CID 106055679) is 3-(aminomethyl)-5-chloro-2-fluoro-N-[2-[methyl(propan-2-yl)amino]ethyl]benzenesulfonamide.
What is the SMILES notation for 3-(aminomethyl)-5-chloro-2-fluoro-N-[2-[methyl(propan-2-yl)amino]ethyl]benzenesulfonamide?
The canonical SMILES for 3-(aminomethyl)-5-chloro-2-fluoro-N-[2-[methyl(propan-2-yl)amino]ethyl]benzenesulfonamide is CC(C)N(C)CCNS(=O)(=O)c1cc(Cl)cc(CN)c1F.
What is the InChIKey of 3-(aminomethyl)-5-chloro-2-fluoro-N-[2-[methyl(propan-2-yl)amino]ethyl]benzenesulfonamide?
The InChIKey is JSLYTLVDOXMLEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClFN3O2S/c1-9(2)18(3)5-4-17-21(19,20)12-7-11(14)6-10(8-16)13(12)15/h6-7,9,17H,4-5,8,16H2,1-3H3.
What are the key properties of 3-(aminomethyl)-5-chloro-2-fluoro-N-[2-[methyl(propan-2-yl)amino]ethyl]benzenesulfonamide?
3-(aminomethyl)-5-chloro-2-fluoro-N-[2-[methyl(propan-2-yl)amino]ethyl]benzenesulfonamide has a molecular weight of 337.85 g/mol, XLogP of 1.56, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-5-chloro-2-fluoro-N-[2-[methyl(propan-2-yl)amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 106055679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).