3-cyano-4-fluoro-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide;hydrochloride

C12H15ClFN3O2S — CID 120720970

IUPAC3-cyano-4-fluoro-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide;hydrochloride
SMILESCl.N#Cc1cc(S(=O)(=O)NCC2CCNC2)ccc1F
InChIInChI=1S/C12H14FN3O2S.ClH/c13-12-2-1-11(5-10(12)6-14)19(17,18)16-8-9-3-4-15-7-9;/h1-2,5,9,15-16H,3-4,7-8H2;1H
InChIKeyKFASOQYQTSKEOS-UHFFFAOYSA-N
MW319.79 g/mol
LogP1.01
Rot. Bonds4

About 3-cyano-4-fluoro-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide;hydrochloride

3-cyano-4-fluoro-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide;hydrochloride (PubChem CID 120720970) has the molecular formula C12H15ClFN3O2S and a molecular weight of 319.79 g/mol. Its IUPAC name is 3-cyano-4-fluoro-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name3-cyano-4-fluoro-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide;hydrochloride
PubChem CID120720970
Molecular FormulaC12H15ClFN3O2S
Molecular Weight319.79 g/mol
Exact Mass319.06
IUPAC Name3-cyano-4-fluoro-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide;hydrochloride
SMILESCl.N#Cc1cc(S(=O)(=O)NCC2CCNC2)ccc1F
InChIInChI=1S/C12H14FN3O2S.ClH/c13-12-2-1-11(5-10(12)6-14)19(17,18)16-8-9-3-4-15-7-9;/h1-2,5,9,15-16H,3-4,7-8H2;1H
InChIKeyKFASOQYQTSKEOS-UHFFFAOYSA-N
XLogP1.01
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.79
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-cyano-4-fluoro-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-chloro-3-cyano-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride
CID 119968407
3-cyano-4-fluoro-N-piperidin-4-ylbenzenesulfonamide;hydrochloride
CID 119960586
2-fluoro-5-methylsulfonyl-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide
CID 80562570
3-cyano-4-fluoro-N-(oxan-3-ylmethyl)benzenesulfonamide
CID 63239224
3-cyano-4-fluoro-N-[(3R)-piperidin-3-yl]benzenesulfonamide;hydrochloride
CID 120723667
3-cyano-4-fluoro-N-(4-methylpiperidin-3-yl)benzenesulfonamide
CID 120722842
4-bromo-3-fluoro-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride
CID 119968667
3-cyano-4-fluoro-N-[(4-fluorophenyl)methyl]benzenesulfonamide
CID 63239212
4-fluoro-N-[[(3S)-piperidin-3-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 124698032
4-methyl-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide
CID 80563394
4-cyano-2,6-difluoro-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride
CID 119968672
3-cyano-4-fluoro-N-(2-pyrrolidin-2-ylethyl)benzenesulfonamide
CID 114794187

Frequently Asked Questions

What is the IUPAC name of 3-cyano-4-fluoro-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide;hydrochloride?
The IUPAC name of 3-cyano-4-fluoro-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide;hydrochloride (CID 120720970) is 3-cyano-4-fluoro-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide;hydrochloride.
What is the SMILES notation for 3-cyano-4-fluoro-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide;hydrochloride?
The canonical SMILES for 3-cyano-4-fluoro-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide;hydrochloride is Cl.N#Cc1cc(S(=O)(=O)NCC2CCNC2)ccc1F.
What is the InChIKey of 3-cyano-4-fluoro-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide;hydrochloride?
The InChIKey is KFASOQYQTSKEOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O2S.ClH/c13-12-2-1-11(5-10(12)6-14)19(17,18)16-8-9-3-4-15-7-9;/h1-2,5,9,15-16H,3-4,7-8H2;1H.
What are the key properties of 3-cyano-4-fluoro-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide;hydrochloride?
3-cyano-4-fluoro-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide;hydrochloride has a molecular weight of 319.79 g/mol, XLogP of 1.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-4-fluoro-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide;hydrochloride is sourced from PubChem (CID 120720970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).