2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propylpropanamide

C22H26Cl2FN3O4S — CID 132621863

IUPAC2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)C(C)N(Cc1ccccc1F)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C22H26Cl2FN3O4S/c1-4-11-26-22(30)15(2)27(13-16-7-5-6-8-20(16)25)21(29)14-28(33(3,31)32)17-9-10-18(23)19(24)12-17/h5-10,12,15H,4,11,13-14H2,1-3H3,(H,26,30)
InChIKeySHNJAYGCKGDHQZ-UHFFFAOYSA-N
MW518.44 g/mol
LogP3.84
Rot. Bonds10

About 2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propylpropanamide

2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propylpropanamide (PubChem CID 132621863) has the molecular formula C22H26Cl2FN3O4S and a molecular weight of 518.44 g/mol. Its IUPAC name is 2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propylpropanamide.

Molecular Properties

Compound Name2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propylpropanamide
PubChem CID132621863
Molecular FormulaC22H26Cl2FN3O4S
Molecular Weight518.44 g/mol
Exact Mass517.10
IUPAC Name2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)C(C)N(Cc1ccccc1F)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C22H26Cl2FN3O4S/c1-4-11-26-22(30)15(2)27(13-16-7-5-6-8-20(16)25)21(29)14-28(33(3,31)32)17-9-10-18(23)19(24)12-17/h5-10,12,15H,4,11,13-14H2,1-3H3,(H,26,30)
InChIKeySHNJAYGCKGDHQZ-UHFFFAOYSA-N
XLogP3.84
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.44
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 100507062
N-butyl-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 133151593
(2R)-N-butyl-2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 100562420
2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propylpropanamide
CID 132620090
(2R)-N-butyl-2-[[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 100560388
2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-propylpropanamide
CID 132682718
(2R)-2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 100513630
(2S)-2-[(2,4-dichlorophenyl)methyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 100500779
2-[(3,4-dichlorophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 132682739
(2R)-2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 100532704
2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-ethylpropanamide
CID 132688683
2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-butylpropanamide
CID 133151643

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propylpropanamide?
The IUPAC name of 2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propylpropanamide (CID 132621863) is 2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propylpropanamide.
What is the SMILES notation for 2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propylpropanamide?
The canonical SMILES for 2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propylpropanamide is CCCNC(=O)C(C)N(Cc1ccccc1F)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O.
What is the InChIKey of 2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propylpropanamide?
The InChIKey is SHNJAYGCKGDHQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26Cl2FN3O4S/c1-4-11-26-22(30)15(2)27(13-16-7-5-6-8-20(16)25)21(29)14-28(33(3,31)32)17-9-10-18(23)19(24)12-17/h5-10,12,15H,4,11,13-14H2,1-3H3,(H,26,30).
What are the key properties of 2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propylpropanamide?
2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propylpropanamide has a molecular weight of 518.44 g/mol, XLogP of 3.84, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propylpropanamide is sourced from PubChem (CID 132621863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).