3-(aminomethyl)-4-chloro-N-(cyclopropylmethyl)-5-fluorobenzenesulfonamide

C11H14ClFN2O2S — CID 81457460

IUPAC3-(aminomethyl)-4-chloro-N-(cyclopropylmethyl)-5-fluorobenzenesulfonamide
SMILESNCc1cc(S(=O)(=O)NCC2CC2)cc(F)c1Cl
InChIInChI=1S/C11H14ClFN2O2S/c12-11-8(5-14)3-9(4-10(11)13)18(16,17)15-6-7-1-2-7/h3-4,7,15H,1-2,5-6,14H2
InChIKeyLJQLMLCWNVXXFN-UHFFFAOYSA-N
MW292.76 g/mol
LogP1.63
Rot. Bonds5

About 3-(aminomethyl)-4-chloro-N-(cyclopropylmethyl)-5-fluorobenzenesulfonamide

3-(aminomethyl)-4-chloro-N-(cyclopropylmethyl)-5-fluorobenzenesulfonamide (PubChem CID 81457460) has the molecular formula C11H14ClFN2O2S and a molecular weight of 292.76 g/mol. Its IUPAC name is 3-(aminomethyl)-4-chloro-N-(cyclopropylmethyl)-5-fluorobenzenesulfonamide.

Molecular Properties

Compound Name3-(aminomethyl)-4-chloro-N-(cyclopropylmethyl)-5-fluorobenzenesulfonamide
PubChem CID81457460
Molecular FormulaC11H14ClFN2O2S
Molecular Weight292.76 g/mol
Exact Mass292.04
IUPAC Name3-(aminomethyl)-4-chloro-N-(cyclopropylmethyl)-5-fluorobenzenesulfonamide
SMILESNCc1cc(S(=O)(=O)NCC2CC2)cc(F)c1Cl
InChIInChI=1S/C11H14ClFN2O2S/c12-11-8(5-14)3-9(4-10(11)13)18(16,17)15-6-7-1-2-7/h3-4,7,15H,1-2,5-6,14H2
InChIKeyLJQLMLCWNVXXFN-UHFFFAOYSA-N
XLogP1.63
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.76
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(aminomethyl)-4-chloro-5-fluoro-N-(thian-2-ylmethyl)benzenesulfonamide
CID 106072258
3-(aminomethyl)-4-chloro-5-fluoro-N-[(2-methylcyclopentyl)methyl]benzenesulfonamide
CID 106088390
3-(aminomethyl)-4-chloro-5-fluoro-N-(2-fluoroethyl)benzenesulfonamide
CID 114267220
3-(aminomethyl)-4-chloro-N-(2,2-difluoroethyl)-5-fluorobenzenesulfonamide
CID 115409156
3-(aminomethyl)-4-chloro-5-fluoro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 81458602
3-(aminomethyl)-4-chloro-N-cyclohexyl-5-fluorobenzenesulfonamide
CID 81456909
3-(aminomethyl)-4-chloro-5-fluoro-N-(2-methoxyethyl)benzenesulfonamide
CID 81457810
3-(aminomethyl)-4-chloro-5-fluoro-N-(3,3,3-trifluoropropyl)benzenesulfonamide
CID 81457016
3-(aminomethyl)-4-chloro-5-fluoro-N-(1-methylpiperidin-4-yl)benzenesulfonamide
CID 106025568
3-(aminomethyl)-4-chloro-5-fluoro-N-(3-methoxycyclopentyl)benzenesulfonamide
CID 106093102
4-chloro-3-fluoro-5-(methylaminomethyl)-N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 81450303
3,5-dichloro-N-(cyclopropylmethyl)benzenesulfonamide
CID 2799391

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4-chloro-N-(cyclopropylmethyl)-5-fluorobenzenesulfonamide?
The IUPAC name of 3-(aminomethyl)-4-chloro-N-(cyclopropylmethyl)-5-fluorobenzenesulfonamide (CID 81457460) is 3-(aminomethyl)-4-chloro-N-(cyclopropylmethyl)-5-fluorobenzenesulfonamide.
What is the SMILES notation for 3-(aminomethyl)-4-chloro-N-(cyclopropylmethyl)-5-fluorobenzenesulfonamide?
The canonical SMILES for 3-(aminomethyl)-4-chloro-N-(cyclopropylmethyl)-5-fluorobenzenesulfonamide is NCc1cc(S(=O)(=O)NCC2CC2)cc(F)c1Cl.
What is the InChIKey of 3-(aminomethyl)-4-chloro-N-(cyclopropylmethyl)-5-fluorobenzenesulfonamide?
The InChIKey is LJQLMLCWNVXXFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClFN2O2S/c12-11-8(5-14)3-9(4-10(11)13)18(16,17)15-6-7-1-2-7/h3-4,7,15H,1-2,5-6,14H2.
What are the key properties of 3-(aminomethyl)-4-chloro-N-(cyclopropylmethyl)-5-fluorobenzenesulfonamide?
3-(aminomethyl)-4-chloro-N-(cyclopropylmethyl)-5-fluorobenzenesulfonamide has a molecular weight of 292.76 g/mol, XLogP of 1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-4-chloro-N-(cyclopropylmethyl)-5-fluorobenzenesulfonamide is sourced from PubChem (CID 81457460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).