2,4-difluoro-N-[3-oxo-3-[2-(4-pyrrolidin-1-ylsulfonylbenzoyl)hydrazinyl]propyl]benzamide

C21H22F2N4O5S — CID 30485549

IUPAC2,4-difluoro-N-[3-oxo-3-[2-(4-pyrrolidin-1-ylsulfonylbenzoyl)hydrazinyl]propyl]benzamide
SMILESO=C(CCNC(=O)c1ccc(F)cc1F)NNC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C21H22F2N4O5S/c22-15-5-8-17(18(23)13-15)21(30)24-10-9-19(28)25-26-20(29)14-3-6-16(7-4-14)33(31,32)27-11-1-2-12-27/h3-8,13H,1-2,9-12H2,(H,24,30)(H,25,28)(H,26,29)
InChIKeyPKDMDODAJFXLEJ-UHFFFAOYSA-N
MW480.49 g/mol
LogP1.33
Rot. Bonds7

About 2,4-difluoro-N-[3-oxo-3-[2-(4-pyrrolidin-1-ylsulfonylbenzoyl)hydrazinyl]propyl]benzamide

2,4-difluoro-N-[3-oxo-3-[2-(4-pyrrolidin-1-ylsulfonylbenzoyl)hydrazinyl]propyl]benzamide (PubChem CID 30485549) has the molecular formula C21H22F2N4O5S and a molecular weight of 480.49 g/mol. Its IUPAC name is 2,4-difluoro-N-[3-oxo-3-[2-(4-pyrrolidin-1-ylsulfonylbenzoyl)hydrazinyl]propyl]benzamide.

Molecular Properties

Compound Name2,4-difluoro-N-[3-oxo-3-[2-(4-pyrrolidin-1-ylsulfonylbenzoyl)hydrazinyl]propyl]benzamide
PubChem CID30485549
Molecular FormulaC21H22F2N4O5S
Molecular Weight480.49 g/mol
Exact Mass480.13
IUPAC Name2,4-difluoro-N-[3-oxo-3-[2-(4-pyrrolidin-1-ylsulfonylbenzoyl)hydrazinyl]propyl]benzamide
SMILESO=C(CCNC(=O)c1ccc(F)cc1F)NNC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C21H22F2N4O5S/c22-15-5-8-17(18(23)13-15)21(30)24-10-9-19(28)25-26-20(29)14-3-6-16(7-4-14)33(31,32)27-11-1-2-12-27/h3-8,13H,1-2,9-12H2,(H,24,30)(H,25,28)(H,26,29)
InChIKeyPKDMDODAJFXLEJ-UHFFFAOYSA-N
XLogP1.33
TPSA124.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.49
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,4-difluoro-N-[3-oxo-3-(3-piperidin-1-ylsulfonylanilino)propyl]benzamide
CID 30668165
N-[3-oxo-3-[2-(4-pyrrolidin-1-ylsulfonylbenzoyl)hydrazinyl]propyl]furan-2-carboxamide
CID 27685933
2,4-difluoro-N-[4-(2-hydroxy-5-pyrrolidin-1-ylsulfonylanilino)-4-oxobutyl]benzamide
CID 24596743
2,4-difluoro-N-[3-[2-(2-fluorobenzoyl)hydrazinyl]-3-oxopropyl]benzamide
CID 30457128
N-(2,4-difluorophenyl)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 1355774
4-(azepan-1-ylsulfonyl)-N-[2-(3-fluorophenyl)ethyl]benzamide
CID 9051929
N'-(4-fluorophenyl)sulfonyl-4-piperidin-1-ylsulfonylbenzohydrazide
CID 1140003
4-(azepan-1-ylsulfonyl)-N-[2-[(4-chlorobenzoyl)amino]ethyl]benzamide
CID 34991413
3-fluoro-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]benzamide
CID 30125800
N-[4-[2-(2-chlorobenzoyl)hydrazinyl]-4-oxobutyl]-2,4-difluorobenzamide
CID 35929500
N'-[3-(4-piperidin-1-ylsulfonylphenyl)propanoyl]benzohydrazide
CID 9414906
4-(azepan-1-ylsulfonyl)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]benzamide
CID 8782191

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-[3-oxo-3-[2-(4-pyrrolidin-1-ylsulfonylbenzoyl)hydrazinyl]propyl]benzamide?
The IUPAC name of 2,4-difluoro-N-[3-oxo-3-[2-(4-pyrrolidin-1-ylsulfonylbenzoyl)hydrazinyl]propyl]benzamide (CID 30485549) is 2,4-difluoro-N-[3-oxo-3-[2-(4-pyrrolidin-1-ylsulfonylbenzoyl)hydrazinyl]propyl]benzamide.
What is the SMILES notation for 2,4-difluoro-N-[3-oxo-3-[2-(4-pyrrolidin-1-ylsulfonylbenzoyl)hydrazinyl]propyl]benzamide?
The canonical SMILES for 2,4-difluoro-N-[3-oxo-3-[2-(4-pyrrolidin-1-ylsulfonylbenzoyl)hydrazinyl]propyl]benzamide is O=C(CCNC(=O)c1ccc(F)cc1F)NNC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of 2,4-difluoro-N-[3-oxo-3-[2-(4-pyrrolidin-1-ylsulfonylbenzoyl)hydrazinyl]propyl]benzamide?
The InChIKey is PKDMDODAJFXLEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N4O5S/c22-15-5-8-17(18(23)13-15)21(30)24-10-9-19(28)25-26-20(29)14-3-6-16(7-4-14)33(31,32)27-11-1-2-12-27/h3-8,13H,1-2,9-12H2,(H,24,30)(H,25,28)(H,26,29).
What are the key properties of 2,4-difluoro-N-[3-oxo-3-[2-(4-pyrrolidin-1-ylsulfonylbenzoyl)hydrazinyl]propyl]benzamide?
2,4-difluoro-N-[3-oxo-3-[2-(4-pyrrolidin-1-ylsulfonylbenzoyl)hydrazinyl]propyl]benzamide has a molecular weight of 480.49 g/mol, XLogP of 1.33, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-[3-oxo-3-[2-(4-pyrrolidin-1-ylsulfonylbenzoyl)hydrazinyl]propyl]benzamide is sourced from PubChem (CID 30485549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).