4-chloro-N-[4-oxo-4-(2-thiophen-2-ylanilino)butyl]benzamide

C21H19ClN2O2S — CID 55469548

IUPAC4-chloro-N-[4-oxo-4-(2-thiophen-2-ylanilino)butyl]benzamide
SMILESO=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1ccccc1-c1cccs1
InChIInChI=1S/C21H19ClN2O2S/c22-16-11-9-15(10-12-16)21(26)23-13-3-8-20(25)24-18-6-2-1-5-17(18)19-7-4-14-27-19/h1-2,4-7,9-12,14H,3,8,13H2,(H,23,26)(H,24,25)
InChIKeyAJHNXVOXFZYBRI-UHFFFAOYSA-N
MW398.92 g/mol
LogP5.22
Rot. Bonds7

About 4-chloro-N-[4-oxo-4-(2-thiophen-2-ylanilino)butyl]benzamide

4-chloro-N-[4-oxo-4-(2-thiophen-2-ylanilino)butyl]benzamide (PubChem CID 55469548) has the molecular formula C21H19ClN2O2S and a molecular weight of 398.92 g/mol. Its IUPAC name is 4-chloro-N-[4-oxo-4-(2-thiophen-2-ylanilino)butyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[4-oxo-4-(2-thiophen-2-ylanilino)butyl]benzamide
PubChem CID55469548
Molecular FormulaC21H19ClN2O2S
Molecular Weight398.92 g/mol
Exact Mass398.09
IUPAC Name4-chloro-N-[4-oxo-4-(2-thiophen-2-ylanilino)butyl]benzamide
SMILESO=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1ccccc1-c1cccs1
InChIInChI=1S/C21H19ClN2O2S/c22-16-11-9-15(10-12-16)21(26)23-13-3-8-20(25)24-18-6-2-1-5-17(18)19-7-4-14-27-19/h1-2,4-7,9-12,14H,3,8,13H2,(H,23,26)(H,24,25)
InChIKeyAJHNXVOXFZYBRI-UHFFFAOYSA-N
XLogP5.22
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.92
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-[4-(2,5-dichloroanilino)-4-oxobutyl]benzamide
CID 9439469
3-(tert-butylamino)-N-(2-thiophen-2-ylphenyl)propanamide
CID 60850106
1-(3-hydroxypropyl)-3-(2-thiophen-2-ylphenyl)urea
CID 110891086
N-[4-(2,5-dichloroanilino)-4-oxobutyl]benzamide
CID 46809375
4-chloro-N-[4-oxo-4-[2-(piperidine-1-carbonyl)anilino]butyl]benzamide
CID 26905508
4-chloro-N-[4-oxo-4-[2-(2-oxopyrrolidin-1-yl)anilino]butyl]benzamide
CID 26955432
4-chloro-N-[4-(2-chloro-4-fluoroanilino)-4-oxobutyl]benzamide
CID 26364301
4-chloro-N-[2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]phenyl]benzamide
CID 55677974
N-[4-[(4-acetyl-1,3-thiazol-2-yl)amino]-4-oxobutyl]-4-chlorobenzamide
CID 26469275
4-chloro-N-[2-[(2-thiophen-2-ylacetyl)amino]phenyl]benzamide
CID 31970330
N-[3-(2-benzylanilino)-3-oxopropyl]-4-chlorobenzamide
CID 2568324
N-[4-(5-chloro-2-methoxyanilino)-4-oxobutyl]benzamide
CID 39753632

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-oxo-4-(2-thiophen-2-ylanilino)butyl]benzamide?
The IUPAC name of 4-chloro-N-[4-oxo-4-(2-thiophen-2-ylanilino)butyl]benzamide (CID 55469548) is 4-chloro-N-[4-oxo-4-(2-thiophen-2-ylanilino)butyl]benzamide.
What is the SMILES notation for 4-chloro-N-[4-oxo-4-(2-thiophen-2-ylanilino)butyl]benzamide?
The canonical SMILES for 4-chloro-N-[4-oxo-4-(2-thiophen-2-ylanilino)butyl]benzamide is O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1ccccc1-c1cccs1.
What is the InChIKey of 4-chloro-N-[4-oxo-4-(2-thiophen-2-ylanilino)butyl]benzamide?
The InChIKey is AJHNXVOXFZYBRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O2S/c22-16-11-9-15(10-12-16)21(26)23-13-3-8-20(25)24-18-6-2-1-5-17(18)19-7-4-14-27-19/h1-2,4-7,9-12,14H,3,8,13H2,(H,23,26)(H,24,25).
What are the key properties of 4-chloro-N-[4-oxo-4-(2-thiophen-2-ylanilino)butyl]benzamide?
4-chloro-N-[4-oxo-4-(2-thiophen-2-ylanilino)butyl]benzamide has a molecular weight of 398.92 g/mol, XLogP of 5.22, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-oxo-4-(2-thiophen-2-ylanilino)butyl]benzamide is sourced from PubChem (CID 55469548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).