N-[3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-oxopropyl]-2-fluorobenzenesulfonamide;hydrochloride

C19H23ClFN3O3S — CID 120749847

IUPACN-[3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-oxopropyl]-2-fluorobenzenesulfonamide;hydrochloride
SMILESCl.N[C@@H]1CN(C(=O)CCNS(=O)(=O)c2ccccc2F)C[C@H]1c1ccccc1
InChIInChI=1S/C19H22FN3O3S.ClH/c20-16-8-4-5-9-18(16)27(25,26)22-11-10-19(24)23-12-15(17(21)13-23)14-6-2-1-3-7-14;/h1-9,15,17,22H,10-13,21H2;1H/t15-,17+;/m0./s1
InChIKeyVXSBHBJXRMNORM-KPVRICSOSA-N
MW427.93 g/mol
LogP1.87
Rot. Bonds6

About N-[3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-oxopropyl]-2-fluorobenzenesulfonamide;hydrochloride

N-[3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-oxopropyl]-2-fluorobenzenesulfonamide;hydrochloride (PubChem CID 120749847) has the molecular formula C19H23ClFN3O3S and a molecular weight of 427.93 g/mol. Its IUPAC name is N-[3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-oxopropyl]-2-fluorobenzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-oxopropyl]-2-fluorobenzenesulfonamide;hydrochloride
PubChem CID120749847
Molecular FormulaC19H23ClFN3O3S
Molecular Weight427.93 g/mol
Exact Mass427.11
IUPAC NameN-[3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-oxopropyl]-2-fluorobenzenesulfonamide;hydrochloride
SMILESCl.N[C@@H]1CN(C(=O)CCNS(=O)(=O)c2ccccc2F)C[C@H]1c1ccccc1
InChIInChI=1S/C19H22FN3O3S.ClH/c20-16-8-4-5-9-18(16)27(25,26)22-11-10-19(24)23-12-15(17(21)13-23)14-6-2-1-3-7-14;/h1-9,15,17,22H,10-13,21H2;1H/t15-,17+;/m0./s1
InChIKeyVXSBHBJXRMNORM-KPVRICSOSA-N
XLogP1.87
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.93
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(3-aminopiperidin-1-yl)-3-oxopropyl]-2-fluorobenzenesulfonamide
CID 119381616
N-[3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-oxopropyl]-2,2-dimethylpropanamide;hydrochloride
CID 120748609
2-fluoro-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 119403723
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-phenylpropan-1-one;hydrochloride
CID 120749289
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-ethylsulfonylethanone;hydrochloride
CID 120747325
N-[3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-oxopropyl]-3-methylbutanamide;hydrochloride
CID 120748435
N-[3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-oxopropyl]cyclohexanecarboxamide;hydrochloride
CID 120747837
1-[3-[(2-fluorophenyl)sulfonylamino]propanoyl]-6-methylpiperidine-3-carboxylic acid
CID 122114437
2-fluoro-N-[4-oxo-4-(2-phenylmorpholin-4-yl)butyl]benzenesulfonamide
CID 16895165
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-methoxypropan-1-one;hydrochloride
CID 120749123
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-(4-chlorophenyl)propan-1-one;hydrochloride
CID 120749657
N-[4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-oxobutyl]cyclopropanecarboxamide;hydrochloride
CID 120746354

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-oxopropyl]-2-fluorobenzenesulfonamide;hydrochloride?
The IUPAC name of N-[3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-oxopropyl]-2-fluorobenzenesulfonamide;hydrochloride (CID 120749847) is N-[3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-oxopropyl]-2-fluorobenzenesulfonamide;hydrochloride.
What is the SMILES notation for N-[3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-oxopropyl]-2-fluorobenzenesulfonamide;hydrochloride?
The canonical SMILES for N-[3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-oxopropyl]-2-fluorobenzenesulfonamide;hydrochloride is Cl.N[C@@H]1CN(C(=O)CCNS(=O)(=O)c2ccccc2F)C[C@H]1c1ccccc1.
What is the InChIKey of N-[3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-oxopropyl]-2-fluorobenzenesulfonamide;hydrochloride?
The InChIKey is VXSBHBJXRMNORM-KPVRICSOSA-N. The full InChI is InChI=1S/C19H22FN3O3S.ClH/c20-16-8-4-5-9-18(16)27(25,26)22-11-10-19(24)23-12-15(17(21)13-23)14-6-2-1-3-7-14;/h1-9,15,17,22H,10-13,21H2;1H/t15-,17+;/m0./s1.
What are the key properties of N-[3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-oxopropyl]-2-fluorobenzenesulfonamide;hydrochloride?
N-[3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-oxopropyl]-2-fluorobenzenesulfonamide;hydrochloride has a molecular weight of 427.93 g/mol, XLogP of 1.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-oxopropyl]-2-fluorobenzenesulfonamide;hydrochloride is sourced from PubChem (CID 120749847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).