N-[3-[2-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]-2-fluorobenzenesulfonamide;hydrochloride

C14H21ClFN3O3S — CID 119634497

IUPACN-[3-[2-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]-2-fluorobenzenesulfonamide;hydrochloride
SMILESCl.NCC1CCCN1C(=O)CCNS(=O)(=O)c1ccccc1F
InChIInChI=1S/C14H20FN3O3S.ClH/c15-12-5-1-2-6-13(12)22(20,21)17-8-7-14(19)18-9-3-4-11(18)10-16;/h1-2,5-6,11,17H,3-4,7-10,16H2;1H
InChIKeyCOAZVRPSOBYJFT-UHFFFAOYSA-N
MW365.86 g/mol
LogP0.87
Rot. Bonds6

About N-[3-[2-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]-2-fluorobenzenesulfonamide;hydrochloride

N-[3-[2-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]-2-fluorobenzenesulfonamide;hydrochloride (PubChem CID 119634497) has the molecular formula C14H21ClFN3O3S and a molecular weight of 365.86 g/mol. Its IUPAC name is N-[3-[2-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]-2-fluorobenzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[3-[2-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]-2-fluorobenzenesulfonamide;hydrochloride
PubChem CID119634497
Molecular FormulaC14H21ClFN3O3S
Molecular Weight365.86 g/mol
Exact Mass365.10
IUPAC NameN-[3-[2-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]-2-fluorobenzenesulfonamide;hydrochloride
SMILESCl.NCC1CCCN1C(=O)CCNS(=O)(=O)c1ccccc1F
InChIInChI=1S/C14H20FN3O3S.ClH/c15-12-5-1-2-6-13(12)22(20,21)17-8-7-14(19)18-9-3-4-11(18)10-16;/h1-2,5-6,11,17H,3-4,7-10,16H2;1H
InChIKeyCOAZVRPSOBYJFT-UHFFFAOYSA-N
XLogP0.87
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.86
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[2-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]naphthalene-2-sulfonamide
CID 119633298
N-[3-(3-aminopiperidin-1-yl)-3-oxopropyl]-2-fluorobenzenesulfonamide
CID 119381616
N-[3-[2-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]-4-ethoxybenzenesulfonamide;hydrochloride
CID 119633825
N-[3-[2-(aminomethyl)piperidin-1-yl]-3-oxopropyl]naphthalene-2-sulfonamide
CID 119468452
1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(2-fluorophenoxy)propan-1-one;hydrochloride
CID 119631870
2-fluoro-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 119403723
1-[3-[(2-fluorophenyl)sulfonylamino]propanoyl]-6-methylpiperidine-3-carboxylic acid
CID 122114437
1-[2-(aminomethyl)piperidin-1-yl]-3-(2-fluorophenoxy)propan-1-one;hydrochloride
CID 119467095
2-fluoro-N-[3-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-3-oxopropyl]benzenesulfonamide
CID 90590909
N-[3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-oxopropyl]-2-fluorobenzenesulfonamide;hydrochloride
CID 120749847
N-(2-aminoethyl)-3-[(2-fluorophenyl)sulfonylamino]propanamide
CID 119385406
1-[2-(aminomethyl)piperidin-1-yl]-2-(2-fluorophenoxy)ethanone
CID 119468063

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]-2-fluorobenzenesulfonamide;hydrochloride?
The IUPAC name of N-[3-[2-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]-2-fluorobenzenesulfonamide;hydrochloride (CID 119634497) is N-[3-[2-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]-2-fluorobenzenesulfonamide;hydrochloride.
What is the SMILES notation for N-[3-[2-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]-2-fluorobenzenesulfonamide;hydrochloride?
The canonical SMILES for N-[3-[2-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]-2-fluorobenzenesulfonamide;hydrochloride is Cl.NCC1CCCN1C(=O)CCNS(=O)(=O)c1ccccc1F.
What is the InChIKey of N-[3-[2-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]-2-fluorobenzenesulfonamide;hydrochloride?
The InChIKey is COAZVRPSOBYJFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3O3S.ClH/c15-12-5-1-2-6-13(12)22(20,21)17-8-7-14(19)18-9-3-4-11(18)10-16;/h1-2,5-6,11,17H,3-4,7-10,16H2;1H.
What are the key properties of N-[3-[2-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]-2-fluorobenzenesulfonamide;hydrochloride?
N-[3-[2-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]-2-fluorobenzenesulfonamide;hydrochloride has a molecular weight of 365.86 g/mol, XLogP of 0.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]-2-fluorobenzenesulfonamide;hydrochloride is sourced from PubChem (CID 119634497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).