3-fluoro-N-[2-(propylamino)ethyl]-4-(pyrrolidine-1-carbonyl)benzenesulfonamide;hydrochloride

C16H25ClFN3O3S — CID 120716388

IUPAC3-fluoro-N-[2-(propylamino)ethyl]-4-(pyrrolidine-1-carbonyl)benzenesulfonamide;hydrochloride
SMILESCCCNCCNS(=O)(=O)c1ccc(C(=O)N2CCCC2)c(F)c1.Cl
InChIInChI=1S/C16H24FN3O3S.ClH/c1-2-7-18-8-9-19-24(22,23)13-5-6-14(15(17)12-13)16(21)20-10-3-4-11-20;/h5-6,12,18-19H,2-4,7-11H2,1H3;1H
InChIKeyANFMOFCJRNXBIJ-UHFFFAOYSA-N
MW393.91 g/mol
LogP1.76
Rot. Bonds8

About 3-fluoro-N-[2-(propylamino)ethyl]-4-(pyrrolidine-1-carbonyl)benzenesulfonamide;hydrochloride

3-fluoro-N-[2-(propylamino)ethyl]-4-(pyrrolidine-1-carbonyl)benzenesulfonamide;hydrochloride (PubChem CID 120716388) has the molecular formula C16H25ClFN3O3S and a molecular weight of 393.91 g/mol. Its IUPAC name is 3-fluoro-N-[2-(propylamino)ethyl]-4-(pyrrolidine-1-carbonyl)benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name3-fluoro-N-[2-(propylamino)ethyl]-4-(pyrrolidine-1-carbonyl)benzenesulfonamide;hydrochloride
PubChem CID120716388
Molecular FormulaC16H25ClFN3O3S
Molecular Weight393.91 g/mol
Exact Mass393.13
IUPAC Name3-fluoro-N-[2-(propylamino)ethyl]-4-(pyrrolidine-1-carbonyl)benzenesulfonamide;hydrochloride
SMILESCCCNCCNS(=O)(=O)c1ccc(C(=O)N2CCCC2)c(F)c1.Cl
InChIInChI=1S/C16H24FN3O3S.ClH/c1-2-7-18-8-9-19-24(22,23)13-5-6-14(15(17)12-13)16(21)20-10-3-4-11-20;/h5-6,12,18-19H,2-4,7-11H2,1H3;1H
InChIKeyANFMOFCJRNXBIJ-UHFFFAOYSA-N
XLogP1.76
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.91
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(4-aminobutyl)-3-fluoro-4-(pyrrolidine-1-carbonyl)benzenesulfonamide;hydrochloride
CID 120583476
N-(2-aminopropyl)-3-fluoro-4-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 119050679
3,4-difluoro-N-[2-(propylamino)ethyl]benzenesulfonamide
CID 62663879
3-fluoro-4-methylsulfonyl-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride
CID 120716059
4-fluoro-3-methyl-N-[2-(propylamino)ethyl]benzenesulfonamide
CID 120715824
N-ethyl-4-methyl-3-(piperidine-1-carbonyl)benzenesulfonamide
CID 27658634
N-butyl-4-methoxy-3-(piperidine-1-carbonyl)benzenesulfonamide
CID 53280836
methyl 2-methoxy-4-[2-(propylamino)ethylsulfamoyl]benzoate;hydrochloride
CID 120716201
N-[2-(ethylamino)ethyl]-3,4-difluorobenzenesulfonamide;hydrochloride
CID 119973477
3,4-diethyl-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride
CID 120716186
methyl 2-methoxy-4-[2-(propylamino)ethylsulfamoyl]benzoate
CID 120716202
N-pentyl-4-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 109059171

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[2-(propylamino)ethyl]-4-(pyrrolidine-1-carbonyl)benzenesulfonamide;hydrochloride?
The IUPAC name of 3-fluoro-N-[2-(propylamino)ethyl]-4-(pyrrolidine-1-carbonyl)benzenesulfonamide;hydrochloride (CID 120716388) is 3-fluoro-N-[2-(propylamino)ethyl]-4-(pyrrolidine-1-carbonyl)benzenesulfonamide;hydrochloride.
What is the SMILES notation for 3-fluoro-N-[2-(propylamino)ethyl]-4-(pyrrolidine-1-carbonyl)benzenesulfonamide;hydrochloride?
The canonical SMILES for 3-fluoro-N-[2-(propylamino)ethyl]-4-(pyrrolidine-1-carbonyl)benzenesulfonamide;hydrochloride is CCCNCCNS(=O)(=O)c1ccc(C(=O)N2CCCC2)c(F)c1.Cl.
What is the InChIKey of 3-fluoro-N-[2-(propylamino)ethyl]-4-(pyrrolidine-1-carbonyl)benzenesulfonamide;hydrochloride?
The InChIKey is ANFMOFCJRNXBIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FN3O3S.ClH/c1-2-7-18-8-9-19-24(22,23)13-5-6-14(15(17)12-13)16(21)20-10-3-4-11-20;/h5-6,12,18-19H,2-4,7-11H2,1H3;1H.
What are the key properties of 3-fluoro-N-[2-(propylamino)ethyl]-4-(pyrrolidine-1-carbonyl)benzenesulfonamide;hydrochloride?
3-fluoro-N-[2-(propylamino)ethyl]-4-(pyrrolidine-1-carbonyl)benzenesulfonamide;hydrochloride has a molecular weight of 393.91 g/mol, XLogP of 1.76, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[2-(propylamino)ethyl]-4-(pyrrolidine-1-carbonyl)benzenesulfonamide;hydrochloride is sourced from PubChem (CID 120716388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).