2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethylbutanamide

C23H29ClFN3O4S — CID 132679686

IUPAC2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethylbutanamide
SMILESCCNC(=O)C(CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O
InChIInChI=1S/C23H29ClFN3O4S/c1-5-20(23(30)26-6-2)27(14-17-7-10-19(25)11-8-17)22(29)15-28(33(4,31)32)21-12-9-18(24)13-16(21)3/h7-13,20H,5-6,14-15H2,1-4H3,(H,26,30)
InChIKeyKPAQGAAGJMQXTO-UHFFFAOYSA-N
MW498.02 g/mol
LogP3.50
Rot. Bonds10

About 2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethylbutanamide

2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethylbutanamide (PubChem CID 132679686) has the molecular formula C23H29ClFN3O4S and a molecular weight of 498.02 g/mol. Its IUPAC name is 2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethylbutanamide.

Molecular Properties

Compound Name2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethylbutanamide
PubChem CID132679686
Molecular FormulaC23H29ClFN3O4S
Molecular Weight498.02 g/mol
Exact Mass497.16
IUPAC Name2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethylbutanamide
SMILESCCNC(=O)C(CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O
InChIInChI=1S/C23H29ClFN3O4S/c1-5-20(23(30)26-6-2)27(14-17-7-10-19(25)11-8-17)22(29)15-28(33(4,31)32)21-12-9-18(24)13-16(21)3/h7-13,20H,5-6,14-15H2,1-4H3,(H,26,30)
InChIKeyKPAQGAAGJMQXTO-UHFFFAOYSA-N
XLogP3.50
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.02
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
CID 100579667
2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethylpropanamide
CID 132677539
(2S)-2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 100573391
(2R)-2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
CID 100580816
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]butanamide
CID 125097048
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]butanamide
CID 100702112
2-[(4-chlorophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-ethylbutanamide
CID 132677555
2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethylpropanamide
CID 132677544
2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-ethylbutanamide
CID 132692329
(2S)-2-[(4-chlorophenyl)methyl-[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100572904
(2S)-2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 100573410
N-butan-2-yl-2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133234303

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethylbutanamide?
The IUPAC name of 2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethylbutanamide (CID 132679686) is 2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethylbutanamide.
What is the SMILES notation for 2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethylbutanamide?
The canonical SMILES for 2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethylbutanamide is CCNC(=O)C(CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O.
What is the InChIKey of 2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethylbutanamide?
The InChIKey is KPAQGAAGJMQXTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClFN3O4S/c1-5-20(23(30)26-6-2)27(14-17-7-10-19(25)11-8-17)22(29)15-28(33(4,31)32)21-12-9-18(24)13-16(21)3/h7-13,20H,5-6,14-15H2,1-4H3,(H,26,30).
What are the key properties of 2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethylbutanamide?
2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethylbutanamide has a molecular weight of 498.02 g/mol, XLogP of 3.50, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethylbutanamide is sourced from PubChem (CID 132679686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).