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

C14H20ClFN2O2S — CID 81451983

IUPAC4-chloro-3-[(cyclopropylamino)methyl]-5-fluoro-N-(2-methylpropyl)benzenesulfonamide
SMILESCC(C)CNS(=O)(=O)c1cc(F)c(Cl)c(CNC2CC2)c1
InChIInChI=1S/C14H20ClFN2O2S/c1-9(2)7-18-21(19,20)12-5-10(8-17-11-3-4-11)14(15)13(16)6-12/h5-6,9,11,17-18H,3-4,7-8H2,1-2H3
InChIKeyKXFJSTSXARKGIV-UHFFFAOYSA-N
MW334.84 g/mol
LogP2.67
Rot. Bonds7

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

4-chloro-3-[(cyclopropylamino)methyl]-5-fluoro-N-(2-methylpropyl)benzenesulfonamide (PubChem CID 81451983) has the molecular formula C14H20ClFN2O2S and a molecular weight of 334.84 g/mol. Its IUPAC name is 4-chloro-3-[(cyclopropylamino)methyl]-5-fluoro-N-(2-methylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-3-[(cyclopropylamino)methyl]-5-fluoro-N-(2-methylpropyl)benzenesulfonamide
PubChem CID81451983
Molecular FormulaC14H20ClFN2O2S
Molecular Weight334.84 g/mol
Exact Mass334.09
IUPAC Name4-chloro-3-[(cyclopropylamino)methyl]-5-fluoro-N-(2-methylpropyl)benzenesulfonamide
SMILESCC(C)CNS(=O)(=O)c1cc(F)c(Cl)c(CNC2CC2)c1
InChIInChI=1S/C14H20ClFN2O2S/c1-9(2)7-18-21(19,20)12-5-10(8-17-11-3-4-11)14(15)13(16)6-12/h5-6,9,11,17-18H,3-4,7-8H2,1-2H3
InChIKeyKXFJSTSXARKGIV-UHFFFAOYSA-N
XLogP2.67
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.84
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-N-cyclopropyl-3-[(cyclopropylamino)methyl]-5-fluorobenzenesulfonamide
CID 81457354
3-[(cyclopropylamino)methyl]-4-fluoro-5-methyl-N-(2-methylpropyl)benzenesulfonamide
CID 81427917
4-chloro-3-[(cyclopropylamino)methyl]-5-fluoro-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 106063797
4-chloro-N-(2,2-difluoroethyl)-3-fluoro-5-(methylaminomethyl)benzenesulfonamide
CID 115409189
3-[(cyclopropylamino)methyl]-N-(2,2-difluoroethyl)-4-methylbenzenesulfonamide
CID 115409081
4-chloro-3-fluoro-N-methyl-5-[(propan-2-ylamino)methyl]benzenesulfonamide
CID 81458456
3-(aminomethyl)-4-chloro-N-(2,2-difluoroethyl)-5-fluorobenzenesulfonamide
CID 115409156
3-(aminomethyl)-4-chloro-N-(cyclopropylmethyl)-5-fluorobenzenesulfonamide
CID 81457460
3-[(cyclopropylamino)methyl]-4-fluoro-N-(3-methylbutan-2-yl)benzenesulfonamide
CID 106030111
4-chloro-3-fluoro-5-(methylaminomethyl)-N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 81450303
4-chloro-3-(ethylaminomethyl)-5-fluoro-N-propylbenzenesulfonamide
CID 81457570
3-(aminomethyl)-4-chloro-N-cyclohexyl-5-fluorobenzenesulfonamide
CID 81456909

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(cyclopropylamino)methyl]-5-fluoro-N-(2-methylpropyl)benzenesulfonamide?
The IUPAC name of 4-chloro-3-[(cyclopropylamino)methyl]-5-fluoro-N-(2-methylpropyl)benzenesulfonamide (CID 81451983) is 4-chloro-3-[(cyclopropylamino)methyl]-5-fluoro-N-(2-methylpropyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-3-[(cyclopropylamino)methyl]-5-fluoro-N-(2-methylpropyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-3-[(cyclopropylamino)methyl]-5-fluoro-N-(2-methylpropyl)benzenesulfonamide is CC(C)CNS(=O)(=O)c1cc(F)c(Cl)c(CNC2CC2)c1.
What is the InChIKey of 4-chloro-3-[(cyclopropylamino)methyl]-5-fluoro-N-(2-methylpropyl)benzenesulfonamide?
The InChIKey is KXFJSTSXARKGIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClFN2O2S/c1-9(2)7-18-21(19,20)12-5-10(8-17-11-3-4-11)14(15)13(16)6-12/h5-6,9,11,17-18H,3-4,7-8H2,1-2H3.
What are the key properties of 4-chloro-3-[(cyclopropylamino)methyl]-5-fluoro-N-(2-methylpropyl)benzenesulfonamide?
4-chloro-3-[(cyclopropylamino)methyl]-5-fluoro-N-(2-methylpropyl)benzenesulfonamide has a molecular weight of 334.84 g/mol, XLogP of 2.67, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(cyclopropylamino)methyl]-5-fluoro-N-(2-methylpropyl)benzenesulfonamide is sourced from PubChem (CID 81451983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).