2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-ethylpropanamide

C28H31ClFN3O4S — CID 132628578

IUPAC2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-ethylpropanamide
SMILESCCNC(=O)C(C)N(Cc1ccccc1F)C(=O)CN(c1cc(Cl)ccc1C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C28H31ClFN3O4S/c1-5-31-28(35)21(4)32(17-22-8-6-7-9-25(22)30)27(34)18-33(26-16-23(29)13-12-20(26)3)38(36,37)24-14-10-19(2)11-15-24/h6-16,21H,5,17-18H2,1-4H3,(H,31,35)
InChIKeyJZHLSYQTKRWPBY-UHFFFAOYSA-N
MW560.09 g/mol
LogP4.84
Rot. Bonds10

About 2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-ethylpropanamide

2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-ethylpropanamide (PubChem CID 132628578) has the molecular formula C28H31ClFN3O4S and a molecular weight of 560.09 g/mol. Its IUPAC name is 2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-ethylpropanamide.

Molecular Properties

Compound Name2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-ethylpropanamide
PubChem CID132628578
Molecular FormulaC28H31ClFN3O4S
Molecular Weight560.09 g/mol
Exact Mass559.17
IUPAC Name2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-ethylpropanamide
SMILESCCNC(=O)C(C)N(Cc1ccccc1F)C(=O)CN(c1cc(Cl)ccc1C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C28H31ClFN3O4S/c1-5-31-28(35)21(4)32(17-22-8-6-7-9-25(22)30)27(34)18-33(26-16-23(29)13-12-20(26)3)38(36,37)24-14-10-19(2)11-15-24/h6-16,21H,5,17-18H2,1-4H3,(H,31,35)
InChIKeyJZHLSYQTKRWPBY-UHFFFAOYSA-N
XLogP4.84
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.09
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 133205179
2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-ethylpropanamide
CID 132692344
(2R)-2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125070126
2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-butylpropanamide
CID 133151493
(2S)-2-[[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide
CID 100625029
(2S)-2-[[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide
CID 100631267
(2S)-N-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 100562303
2-[(4-chlorophenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-ethylpropanamide
CID 132686648
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 125110401
2-[(3-chlorophenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-ethylpropanamide
CID 132625593
(2S)-2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-butylpropanamide
CID 100559245
N-butyl-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 133151560

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-ethylpropanamide?
The IUPAC name of 2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-ethylpropanamide (CID 132628578) is 2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-ethylpropanamide.
What is the SMILES notation for 2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-ethylpropanamide?
The canonical SMILES for 2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-ethylpropanamide is CCNC(=O)C(C)N(Cc1ccccc1F)C(=O)CN(c1cc(Cl)ccc1C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-ethylpropanamide?
The InChIKey is JZHLSYQTKRWPBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClFN3O4S/c1-5-31-28(35)21(4)32(17-22-8-6-7-9-25(22)30)27(34)18-33(26-16-23(29)13-12-20(26)3)38(36,37)24-14-10-19(2)11-15-24/h6-16,21H,5,17-18H2,1-4H3,(H,31,35).
What are the key properties of 2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-ethylpropanamide?
2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-ethylpropanamide has a molecular weight of 560.09 g/mol, XLogP of 4.84, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-ethylpropanamide is sourced from PubChem (CID 132628578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).