(2-fluorophenyl)methyl-methyl-[(2S)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl]azanium

C21H27FN3O3S+ — CID 8517809

IUPAC(2-fluorophenyl)methyl-methyl-[(2S)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl]azanium
SMILESC[C@@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)[NH+](C)Cc1ccccc1F
InChIInChI=1S/C21H26FN3O3S/c1-16(24(2)15-17-7-3-4-8-20(17)22)21(26)23-18-9-11-19(12-10-18)29(27,28)25-13-5-6-14-25/h3-4,7-12,16H,5-6,13-15H2,1-2H3,(H,23,26)/p+1/t16-/m0/s1
InChIKeyLQFMABPDLHHXOO-INIZCTEOSA-O
MW420.53 g/mol
LogP1.65
Rot. Bonds7

About (2-fluorophenyl)methyl-methyl-[(2S)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl]azanium

(2-fluorophenyl)methyl-methyl-[(2S)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl]azanium (PubChem CID 8517809) has the molecular formula C21H27FN3O3S+ and a molecular weight of 420.53 g/mol. Its IUPAC name is (2-fluorophenyl)methyl-methyl-[(2S)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl]azanium.

Molecular Properties

Compound Name(2-fluorophenyl)methyl-methyl-[(2S)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl]azanium
PubChem CID8517809
Molecular FormulaC21H27FN3O3S+
Molecular Weight420.53 g/mol
Exact Mass420.18
IUPAC Name(2-fluorophenyl)methyl-methyl-[(2S)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl]azanium
SMILESC[C@@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)[NH+](C)Cc1ccccc1F
InChIInChI=1S/C21H26FN3O3S/c1-16(24(2)15-17-7-3-4-8-20(17)22)21(26)23-18-9-11-19(12-10-18)29(27,28)25-13-5-6-14-25/h3-4,7-12,16H,5-6,13-15H2,1-2H3,(H,23,26)/p+1/t16-/m0/s1
InChIKeyLQFMABPDLHHXOO-INIZCTEOSA-O
XLogP1.65
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2-fluorophenyl)methyl-methyl-[(2S)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl]azanium
CID 9356868
(2R)-2-[(2-fluorophenyl)methyl-methylamino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 8517812
[(2S)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] 2-phenylacetate
CID 7874721
(2R)-2-chloro-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 2369628
(2-fluorophenyl)methyl-methyl-[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl]azanium
CID 9035155
N-[(2-fluorophenyl)methyl]-4-piperidin-1-ylsulfonylaniline
CID 110826359
(2R)-2-chloro-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 2113251
2-fluoro-N-(4-piperidin-1-ylsulfonylphenyl)benzamide
CID 1086858
2,6-difluoro-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 1247061
ethyl-[2-(ethylamino)-2-oxoethyl]-[(2S)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl]azanium
CID 9433196
3-(2-fluorophenyl)-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]propanamide
CID 9428151
2-phenoxy-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 2948246

Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl)methyl-methyl-[(2S)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl]azanium?
The IUPAC name of (2-fluorophenyl)methyl-methyl-[(2S)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl]azanium (CID 8517809) is (2-fluorophenyl)methyl-methyl-[(2S)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl]azanium.
What is the SMILES notation for (2-fluorophenyl)methyl-methyl-[(2S)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl]azanium?
The canonical SMILES for (2-fluorophenyl)methyl-methyl-[(2S)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl]azanium is C[C@@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)[NH+](C)Cc1ccccc1F.
What is the InChIKey of (2-fluorophenyl)methyl-methyl-[(2S)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl]azanium?
The InChIKey is LQFMABPDLHHXOO-INIZCTEOSA-O. The full InChI is InChI=1S/C21H26FN3O3S/c1-16(24(2)15-17-7-3-4-8-20(17)22)21(26)23-18-9-11-19(12-10-18)29(27,28)25-13-5-6-14-25/h3-4,7-12,16H,5-6,13-15H2,1-2H3,(H,23,26)/p+1/t16-/m0/s1.
What are the key properties of (2-fluorophenyl)methyl-methyl-[(2S)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl]azanium?
(2-fluorophenyl)methyl-methyl-[(2S)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl]azanium has a molecular weight of 420.53 g/mol, XLogP of 1.65, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl)methyl-methyl-[(2S)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl]azanium is sourced from PubChem (CID 8517809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).