4-chloro-N-[2-[3-(4-fluorophenyl)sulfonylbutanoylamino]ethyl]benzamide

C19H20ClFN2O4S — CID 86890227

IUPAC4-chloro-N-[2-[3-(4-fluorophenyl)sulfonylbutanoylamino]ethyl]benzamide
SMILESCC(CC(=O)NCCNC(=O)c1ccc(Cl)cc1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C19H20ClFN2O4S/c1-13(28(26,27)17-8-6-16(21)7-9-17)12-18(24)22-10-11-23-19(25)14-2-4-15(20)5-3-14/h2-9,13H,10-12H2,1H3,(H,22,24)(H,23,25)
InChIKeyICUVSGWWMRXCHF-UHFFFAOYSA-N
MW426.90 g/mol
LogP2.58
Rot. Bonds8

About 4-chloro-N-[2-[3-(4-fluorophenyl)sulfonylbutanoylamino]ethyl]benzamide

4-chloro-N-[2-[3-(4-fluorophenyl)sulfonylbutanoylamino]ethyl]benzamide (PubChem CID 86890227) has the molecular formula C19H20ClFN2O4S and a molecular weight of 426.90 g/mol. Its IUPAC name is 4-chloro-N-[2-[3-(4-fluorophenyl)sulfonylbutanoylamino]ethyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[2-[3-(4-fluorophenyl)sulfonylbutanoylamino]ethyl]benzamide
PubChem CID86890227
Molecular FormulaC19H20ClFN2O4S
Molecular Weight426.90 g/mol
Exact Mass426.08
IUPAC Name4-chloro-N-[2-[3-(4-fluorophenyl)sulfonylbutanoylamino]ethyl]benzamide
SMILESCC(CC(=O)NCCNC(=O)c1ccc(Cl)cc1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C19H20ClFN2O4S/c1-13(28(26,27)17-8-6-16(21)7-9-17)12-18(24)22-10-11-23-19(25)14-2-4-15(20)5-3-14/h2-9,13H,10-12H2,1H3,(H,22,24)(H,23,25)
InChIKeyICUVSGWWMRXCHF-UHFFFAOYSA-N
XLogP2.58
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.90
LogP ≤ 52.58
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

2-(4-chlorophenyl)sulfonyl-1-(4-fluorophenyl)propan-1-one
CID 64643284
N-[2-[[(2R)-2-aminopropanoyl]amino]ethyl]-4-fluorobenzamide
CID 119299559
N-[2-(4-chlorophenyl)ethyl]-4-fluorobenzamide
CID 737426
(2S)-N-[2-(4-chlorophenyl)sulfonylethyl]-2-(4-fluorophenyl)sulfonylpropanamide
CID 95348488
4-chloro-N-[3-[2-(4-fluorobenzoyl)hydrazinyl]-3-oxopropyl]benzamide
CID 4795367
4-chloro-N-[2-(3-piperidin-4-ylbutanoylamino)ethyl]benzamide;hydrochloride
CID 119703424
N-[2-[[6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]pyridine-3-carbonyl]amino]ethyl]carbamate
CID 23114844
N-[(4-chlorophenyl)methyl]-4-[[(4-fluorophenyl)sulfonylamino]methyl]benzamide
CID 5073710
4-chloro-N-[4-[2-(4-fluorophenyl)ethylamino]-4-oxobutyl]benzamide
CID 27256594
N-[2-(3-aminopropanoylamino)ethyl]-4-fluorobenzamide;hydrochloride
CID 119299548
N-[(4-chlorophenyl)methyl]-4-fluorobenzamide
CID 2597668
4-N-[(4-chlorophenyl)methyl]-1-N-[(4-fluorophenyl)methyl]benzene-1,4-dicarboxamide
CID 109047229

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-[3-(4-fluorophenyl)sulfonylbutanoylamino]ethyl]benzamide?
The IUPAC name of 4-chloro-N-[2-[3-(4-fluorophenyl)sulfonylbutanoylamino]ethyl]benzamide (CID 86890227) is 4-chloro-N-[2-[3-(4-fluorophenyl)sulfonylbutanoylamino]ethyl]benzamide.
What is the SMILES notation for 4-chloro-N-[2-[3-(4-fluorophenyl)sulfonylbutanoylamino]ethyl]benzamide?
The canonical SMILES for 4-chloro-N-[2-[3-(4-fluorophenyl)sulfonylbutanoylamino]ethyl]benzamide is CC(CC(=O)NCCNC(=O)c1ccc(Cl)cc1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 4-chloro-N-[2-[3-(4-fluorophenyl)sulfonylbutanoylamino]ethyl]benzamide?
The InChIKey is ICUVSGWWMRXCHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClFN2O4S/c1-13(28(26,27)17-8-6-16(21)7-9-17)12-18(24)22-10-11-23-19(25)14-2-4-15(20)5-3-14/h2-9,13H,10-12H2,1H3,(H,22,24)(H,23,25).
What are the key properties of 4-chloro-N-[2-[3-(4-fluorophenyl)sulfonylbutanoylamino]ethyl]benzamide?
4-chloro-N-[2-[3-(4-fluorophenyl)sulfonylbutanoylamino]ethyl]benzamide has a molecular weight of 426.90 g/mol, XLogP of 2.58, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-[3-(4-fluorophenyl)sulfonylbutanoylamino]ethyl]benzamide is sourced from PubChem (CID 86890227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).