4-chloro-N-cyclopropyl-3-[(cyclopropylamino)methyl]-5-fluorobenzenesulfonamide

C13H16ClFN2O2S — CID 81457354

IUPAC4-chloro-N-cyclopropyl-3-[(cyclopropylamino)methyl]-5-fluorobenzenesulfonamide
SMILESO=S(=O)(NC1CC1)c1cc(F)c(Cl)c(CNC2CC2)c1
InChIInChI=1S/C13H16ClFN2O2S/c14-13-8(7-16-9-1-2-9)5-11(6-12(13)15)20(18,19)17-10-3-4-10/h5-6,9-10,16-17H,1-4,7H2
InChIKeyZOGGLNIUDSBDQC-UHFFFAOYSA-N
MW318.80 g/mol
LogP2.17
Rot. Bonds6

About 4-chloro-N-cyclopropyl-3-[(cyclopropylamino)methyl]-5-fluorobenzenesulfonamide

4-chloro-N-cyclopropyl-3-[(cyclopropylamino)methyl]-5-fluorobenzenesulfonamide (PubChem CID 81457354) has the molecular formula C13H16ClFN2O2S and a molecular weight of 318.80 g/mol. Its IUPAC name is 4-chloro-N-cyclopropyl-3-[(cyclopropylamino)methyl]-5-fluorobenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-cyclopropyl-3-[(cyclopropylamino)methyl]-5-fluorobenzenesulfonamide
PubChem CID81457354
Molecular FormulaC13H16ClFN2O2S
Molecular Weight318.80 g/mol
Exact Mass318.06
IUPAC Name4-chloro-N-cyclopropyl-3-[(cyclopropylamino)methyl]-5-fluorobenzenesulfonamide
SMILESO=S(=O)(NC1CC1)c1cc(F)c(Cl)c(CNC2CC2)c1
InChIInChI=1S/C13H16ClFN2O2S/c14-13-8(7-16-9-1-2-9)5-11(6-12(13)15)20(18,19)17-10-3-4-10/h5-6,9-10,16-17H,1-4,7H2
InChIKeyZOGGLNIUDSBDQC-UHFFFAOYSA-N
XLogP2.17
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.80
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-3-[(cyclopropylamino)methyl]-5-fluoro-N-(2-methylpropyl)benzenesulfonamide
CID 81451983
4-chloro-3-[(cyclopropylamino)methyl]-5-fluoro-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 106063797
3-(aminomethyl)-4-chloro-N-cyclohexyl-5-fluorobenzenesulfonamide
CID 81456909
3-(aminomethyl)-4-chloro-5-fluoro-N-(1-methylpiperidin-4-yl)benzenesulfonamide
CID 106025568
4-chloro-3-fluoro-5-(methylaminomethyl)-N-(thian-3-yl)benzenesulfonamide
CID 106081584
3-(aminomethyl)-4-chloro-5-fluoro-N-(3-methoxycyclopentyl)benzenesulfonamide
CID 106093102
N-cyclopropyl-3,5-difluorobenzenesulfonamide
CID 60648847
3,5-dichloro-N-cyclopropylbenzenesulfonamide
CID 26947993
3-(aminomethyl)-4-chloro-N-(cyclopropylmethyl)-5-fluorobenzenesulfonamide
CID 81457460
N-cyclopropyl-4-[(cyclopropylamino)methyl]benzenesulfonamide
CID 60822263
3-[(cyclopropylamino)methyl]-4-fluoro-5-methyl-N-(2-methylpropyl)benzenesulfonamide
CID 81427917
4-chloro-N-(dicyclopropylmethyl)-3-fluoro-5-(hydroxymethyl)benzenesulfonamide
CID 81451546

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-cyclopropyl-3-[(cyclopropylamino)methyl]-5-fluorobenzenesulfonamide?
The IUPAC name of 4-chloro-N-cyclopropyl-3-[(cyclopropylamino)methyl]-5-fluorobenzenesulfonamide (CID 81457354) is 4-chloro-N-cyclopropyl-3-[(cyclopropylamino)methyl]-5-fluorobenzenesulfonamide.
What is the SMILES notation for 4-chloro-N-cyclopropyl-3-[(cyclopropylamino)methyl]-5-fluorobenzenesulfonamide?
The canonical SMILES for 4-chloro-N-cyclopropyl-3-[(cyclopropylamino)methyl]-5-fluorobenzenesulfonamide is O=S(=O)(NC1CC1)c1cc(F)c(Cl)c(CNC2CC2)c1.
What is the InChIKey of 4-chloro-N-cyclopropyl-3-[(cyclopropylamino)methyl]-5-fluorobenzenesulfonamide?
The InChIKey is ZOGGLNIUDSBDQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFN2O2S/c14-13-8(7-16-9-1-2-9)5-11(6-12(13)15)20(18,19)17-10-3-4-10/h5-6,9-10,16-17H,1-4,7H2.
What are the key properties of 4-chloro-N-cyclopropyl-3-[(cyclopropylamino)methyl]-5-fluorobenzenesulfonamide?
4-chloro-N-cyclopropyl-3-[(cyclopropylamino)methyl]-5-fluorobenzenesulfonamide has a molecular weight of 318.80 g/mol, XLogP of 2.17, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-cyclopropyl-3-[(cyclopropylamino)methyl]-5-fluorobenzenesulfonamide is sourced from PubChem (CID 81457354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).