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

C13H18ClFN2O2S2 — CID 106063797

IUPAC4-chloro-3-[(cyclopropylamino)methyl]-5-fluoro-N-(2-methylsulfanylethyl)benzenesulfonamide
SMILESCSCCNS(=O)(=O)c1cc(F)c(Cl)c(CNC2CC2)c1
InChIInChI=1S/C13H18ClFN2O2S2/c1-20-5-4-17-21(18,19)11-6-9(8-16-10-2-3-10)13(14)12(15)7-11/h6-7,10,16-17H,2-5,8H2,1H3
InChIKeyXDWKUSJIYFXKMD-UHFFFAOYSA-N
MW352.88 g/mol
LogP2.37
Rot. Bonds8

About 4-chloro-3-[(cyclopropylamino)methyl]-5-fluoro-N-(2-methylsulfanylethyl)benzenesulfonamide

4-chloro-3-[(cyclopropylamino)methyl]-5-fluoro-N-(2-methylsulfanylethyl)benzenesulfonamide (PubChem CID 106063797) has the molecular formula C13H18ClFN2O2S2 and a molecular weight of 352.88 g/mol. Its IUPAC name is 4-chloro-3-[(cyclopropylamino)methyl]-5-fluoro-N-(2-methylsulfanylethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-3-[(cyclopropylamino)methyl]-5-fluoro-N-(2-methylsulfanylethyl)benzenesulfonamide
PubChem CID106063797
Molecular FormulaC13H18ClFN2O2S2
Molecular Weight352.88 g/mol
Exact Mass352.05
IUPAC Name4-chloro-3-[(cyclopropylamino)methyl]-5-fluoro-N-(2-methylsulfanylethyl)benzenesulfonamide
SMILESCSCCNS(=O)(=O)c1cc(F)c(Cl)c(CNC2CC2)c1
InChIInChI=1S/C13H18ClFN2O2S2/c1-20-5-4-17-21(18,19)11-6-9(8-16-10-2-3-10)13(14)12(15)7-11/h6-7,10,16-17H,2-5,8H2,1H3
InChIKeyXDWKUSJIYFXKMD-UHFFFAOYSA-N
XLogP2.37
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.88
LogP ≤ 52.37
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

4-chloro-3-[(cyclopropylamino)methyl]-5-fluoro-N-(2-methylpropyl)benzenesulfonamide
CID 81451983
4-chloro-N-cyclopropyl-3-[(cyclopropylamino)methyl]-5-fluorobenzenesulfonamide
CID 81457354
5-[(cyclopropylamino)methyl]-3-fluoro-2-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 106063778
2-[(cyclopropylamino)methyl]-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 106063690
4-chloro-3-(ethylaminomethyl)-5-fluoro-N-propylbenzenesulfonamide
CID 81457570
3-(aminomethyl)-4-chloro-5-fluoro-N-(2-fluoroethyl)benzenesulfonamide
CID 114267220
3-(aminomethyl)-4-chloro-N-(cyclopropylmethyl)-5-fluorobenzenesulfonamide
CID 81457460
4-chloro-3-fluoro-5-(methylaminomethyl)-N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 81450303
N-[3-(cyclopropylamino)propyl]-3-fluoro-4-methylbenzenesulfonamide
CID 43598658
4-chloro-N-(2,2-difluoroethyl)-3-fluoro-5-(methylaminomethyl)benzenesulfonamide
CID 115409189
3-[(cyclopropylamino)methyl]-4-fluoro-5-methyl-N-(2-methylpropyl)benzenesulfonamide
CID 81427917
N-[2-(cyclopropylamino)ethyl]-3-fluoro-4-methylbenzenesulfonamide
CID 55100399

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(cyclopropylamino)methyl]-5-fluoro-N-(2-methylsulfanylethyl)benzenesulfonamide?
The IUPAC name of 4-chloro-3-[(cyclopropylamino)methyl]-5-fluoro-N-(2-methylsulfanylethyl)benzenesulfonamide (CID 106063797) is 4-chloro-3-[(cyclopropylamino)methyl]-5-fluoro-N-(2-methylsulfanylethyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-3-[(cyclopropylamino)methyl]-5-fluoro-N-(2-methylsulfanylethyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-3-[(cyclopropylamino)methyl]-5-fluoro-N-(2-methylsulfanylethyl)benzenesulfonamide is CSCCNS(=O)(=O)c1cc(F)c(Cl)c(CNC2CC2)c1.
What is the InChIKey of 4-chloro-3-[(cyclopropylamino)methyl]-5-fluoro-N-(2-methylsulfanylethyl)benzenesulfonamide?
The InChIKey is XDWKUSJIYFXKMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClFN2O2S2/c1-20-5-4-17-21(18,19)11-6-9(8-16-10-2-3-10)13(14)12(15)7-11/h6-7,10,16-17H,2-5,8H2,1H3.
What are the key properties of 4-chloro-3-[(cyclopropylamino)methyl]-5-fluoro-N-(2-methylsulfanylethyl)benzenesulfonamide?
4-chloro-3-[(cyclopropylamino)methyl]-5-fluoro-N-(2-methylsulfanylethyl)benzenesulfonamide has a molecular weight of 352.88 g/mol, XLogP of 2.37, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(cyclopropylamino)methyl]-5-fluoro-N-(2-methylsulfanylethyl)benzenesulfonamide is sourced from PubChem (CID 106063797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).