(2-fluorophenyl)methyl-methyl-[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl]azanium

C20H25FN3O3S+ — CID 9035155

IUPAC(2-fluorophenyl)methyl-methyl-[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl]azanium
SMILESC[NH+](CC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1)Cc1ccccc1F
InChIInChI=1S/C20H24FN3O3S/c1-23(14-16-7-2-3-10-19(16)21)15-20(25)22-17-8-6-9-18(13-17)28(26,27)24-11-4-5-12-24/h2-3,6-10,13H,4-5,11-12,14-15H2,1H3,(H,22,25)/p+1
InChIKeyKNGKWNOLPGNSRD-UHFFFAOYSA-O
MW406.50 g/mol
LogP1.26
Rot. Bonds7

About (2-fluorophenyl)methyl-methyl-[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl]azanium

(2-fluorophenyl)methyl-methyl-[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl]azanium (PubChem CID 9035155) has the molecular formula C20H25FN3O3S+ and a molecular weight of 406.50 g/mol. Its IUPAC name is (2-fluorophenyl)methyl-methyl-[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl]azanium.

Molecular Properties

Compound Name(2-fluorophenyl)methyl-methyl-[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl]azanium
PubChem CID9035155
Molecular FormulaC20H25FN3O3S+
Molecular Weight406.50 g/mol
Exact Mass406.16
IUPAC Name(2-fluorophenyl)methyl-methyl-[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl]azanium
SMILESC[NH+](CC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1)Cc1ccccc1F
InChIInChI=1S/C20H24FN3O3S/c1-23(14-16-7-2-3-10-19(16)21)15-20(25)22-17-8-6-9-18(13-17)28(26,27)24-11-4-5-12-24/h2-3,6-10,13H,4-5,11-12,14-15H2,1H3,(H,22,25)/p+1
InChIKeyKNGKWNOLPGNSRD-UHFFFAOYSA-O
XLogP1.26
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(dimethylamino)-2-oxoethyl]-methyl-[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl]azanium
CID 8712068
2-(2-methylphenyl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 8614711
N-[3-(azepan-1-ylsulfonyl)phenyl]-2-phenylacetamide
CID 4785250
2,6-difluoro-N-(3-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 26252564
2-naphthalen-1-yl-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 7926207
methyl-[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl]-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium
CID 9260898
2-fluoro-N-(3-piperidin-1-ylsulfonylphenyl)benzamide
CID 7759853
benzyl-methyl-[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl]azanium
CID 8901136
(2-chloro-6-fluorophenyl)methyl-methyl-[2-oxo-2-(3-sulfamoylanilino)ethyl]azanium
CID 9197414
2-bromo-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 60651214
2-piperidin-1-ium-1-yl-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 8894737
(2-fluorophenyl)methyl-methyl-[(2S)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl]azanium
CID 8517809

Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl)methyl-methyl-[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl]azanium?
The IUPAC name of (2-fluorophenyl)methyl-methyl-[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl]azanium (CID 9035155) is (2-fluorophenyl)methyl-methyl-[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl]azanium.
What is the SMILES notation for (2-fluorophenyl)methyl-methyl-[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl]azanium?
The canonical SMILES for (2-fluorophenyl)methyl-methyl-[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl]azanium is C[NH+](CC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1)Cc1ccccc1F.
What is the InChIKey of (2-fluorophenyl)methyl-methyl-[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl]azanium?
The InChIKey is KNGKWNOLPGNSRD-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H24FN3O3S/c1-23(14-16-7-2-3-10-19(16)21)15-20(25)22-17-8-6-9-18(13-17)28(26,27)24-11-4-5-12-24/h2-3,6-10,13H,4-5,11-12,14-15H2,1H3,(H,22,25)/p+1.
What are the key properties of (2-fluorophenyl)methyl-methyl-[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl]azanium?
(2-fluorophenyl)methyl-methyl-[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl]azanium has a molecular weight of 406.50 g/mol, XLogP of 1.26, 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-[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl]azanium is sourced from PubChem (CID 9035155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).