5-[(cyclopropylamino)methyl]-3-fluoro-2-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide

C14H21FN2O2S2 — CID 106063778

IUPAC5-[(cyclopropylamino)methyl]-3-fluoro-2-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
SMILESCSCCNS(=O)(=O)c1cc(CNC2CC2)cc(F)c1C
InChIInChI=1S/C14H21FN2O2S2/c1-10-13(15)7-11(9-16-12-3-4-12)8-14(10)21(18,19)17-5-6-20-2/h7-8,12,16-17H,3-6,9H2,1-2H3
InChIKeyVTLXGNFPWQZGNY-UHFFFAOYSA-N
MW332.47 g/mol
LogP2.03
Rot. Bonds8

About 5-[(cyclopropylamino)methyl]-3-fluoro-2-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide

5-[(cyclopropylamino)methyl]-3-fluoro-2-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide (PubChem CID 106063778) has the molecular formula C14H21FN2O2S2 and a molecular weight of 332.47 g/mol. Its IUPAC name is 5-[(cyclopropylamino)methyl]-3-fluoro-2-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide.

Molecular Properties

Compound Name5-[(cyclopropylamino)methyl]-3-fluoro-2-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
PubChem CID106063778
Molecular FormulaC14H21FN2O2S2
Molecular Weight332.47 g/mol
Exact Mass332.10
IUPAC Name5-[(cyclopropylamino)methyl]-3-fluoro-2-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
SMILESCSCCNS(=O)(=O)c1cc(CNC2CC2)cc(F)c1C
InChIInChI=1S/C14H21FN2O2S2/c1-10-13(15)7-11(9-16-12-3-4-12)8-14(10)21(18,19)17-5-6-20-2/h7-8,12,16-17H,3-6,9H2,1-2H3
InChIKeyVTLXGNFPWQZGNY-UHFFFAOYSA-N
XLogP2.03
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-5-[(cyclopropylamino)methyl]-2,3-difluorobenzenesulfonamide
CID 105120221
4-chloro-3-[(cyclopropylamino)methyl]-5-fluoro-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 106063797
2-[(cyclopropylamino)methyl]-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 106063690
3-fluoro-2-methyl-5-(methylaminomethyl)-N-(3-methylsulfanylbutyl)benzenesulfonamide
CID 106082235
3-bromo-5-[(cyclopropylamino)methyl]-N-(2,2-difluoroethyl)-2-methylbenzenesulfonamide
CID 115409061
2-bromo-5-[(cyclopropylamino)methyl]-3-methyl-N-propylbenzenesulfonamide
CID 114364308
5-[(cyclopropylamino)methyl]-N-(2-ethoxyethyl)-2-fluorobenzenesulfonamide
CID 106019464
5-[(cyclopropylamino)methyl]-N-[2-(dimethylamino)ethyl]-2-methylbenzenesulfonamide
CID 106032651
5-(aminomethyl)-3-fluoro-2-methyl-N-[(1-methylsulfanylcyclobutyl)methyl]benzenesulfonamide
CID 106090613
N-(1-cyclobutylethyl)-3-fluoro-2-methyl-5-(methylaminomethyl)benzenesulfonamide
CID 106084830
3-fluoro-2-methyl-5-(methylaminomethyl)-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 106079677
5-[(cyclopropylamino)methyl]-N-(2,2-difluoroethyl)-2-fluorobenzenesulfonamide
CID 115409035

Frequently Asked Questions

What is the IUPAC name of 5-[(cyclopropylamino)methyl]-3-fluoro-2-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide?
The IUPAC name of 5-[(cyclopropylamino)methyl]-3-fluoro-2-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide (CID 106063778) is 5-[(cyclopropylamino)methyl]-3-fluoro-2-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide.
What is the SMILES notation for 5-[(cyclopropylamino)methyl]-3-fluoro-2-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide?
The canonical SMILES for 5-[(cyclopropylamino)methyl]-3-fluoro-2-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide is CSCCNS(=O)(=O)c1cc(CNC2CC2)cc(F)c1C.
What is the InChIKey of 5-[(cyclopropylamino)methyl]-3-fluoro-2-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide?
The InChIKey is VTLXGNFPWQZGNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2O2S2/c1-10-13(15)7-11(9-16-12-3-4-12)8-14(10)21(18,19)17-5-6-20-2/h7-8,12,16-17H,3-6,9H2,1-2H3.
What are the key properties of 5-[(cyclopropylamino)methyl]-3-fluoro-2-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide?
5-[(cyclopropylamino)methyl]-3-fluoro-2-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide has a molecular weight of 332.47 g/mol, XLogP of 2.03, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(cyclopropylamino)methyl]-3-fluoro-2-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide is sourced from PubChem (CID 106063778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).