2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-methylpropanamide

C20H22Cl2FN3O4S — CID 132678506

IUPAC2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-methylpropanamide
SMILESCNC(=O)C(C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C20H22Cl2FN3O4S/c1-13(20(28)24-2)25(11-14-6-4-5-7-16(14)21)19(27)12-26(31(3,29)30)15-8-9-18(23)17(22)10-15/h4-10,13H,11-12H2,1-3H3,(H,24,28)
InChIKeyISDLSFFIMJMXDS-UHFFFAOYSA-N
MW490.38 g/mol
LogP3.06
Rot. Bonds8

About 2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-methylpropanamide

2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-methylpropanamide (PubChem CID 132678506) has the molecular formula C20H22Cl2FN3O4S and a molecular weight of 490.38 g/mol. Its IUPAC name is 2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-methylpropanamide.

Molecular Properties

Compound Name2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-methylpropanamide
PubChem CID132678506
Molecular FormulaC20H22Cl2FN3O4S
Molecular Weight490.38 g/mol
Exact Mass489.07
IUPAC Name2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-methylpropanamide
SMILESCNC(=O)C(C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C20H22Cl2FN3O4S/c1-13(20(28)24-2)25(11-14-6-4-5-7-16(14)21)19(27)12-26(31(3,29)30)15-8-9-18(23)17(22)10-15/h4-10,13H,11-12H2,1-3H3,(H,24,28)
InChIKeyISDLSFFIMJMXDS-UHFFFAOYSA-N
XLogP3.06
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.38
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-butan-2-yl-2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]propanamide
CID 132734168
(2R)-2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide
CID 100615002
2-[(2-chlorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 132675134
2-[(2-chlorophenyl)methyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 132676788
2-[(2,4-dichlorophenyl)methyl-[2-(4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 132678510
(2R)-2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100695006
2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-methylpropanamide
CID 132679047
(2S)-2-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide
CID 100626233
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]propanamide
CID 125091052
(2S)-2-[(2-chlorophenyl)methyl-[2-(4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 100672233
2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132626926
(2R)-2-[(2-fluorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 100628498

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-methylpropanamide?
The IUPAC name of 2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-methylpropanamide (CID 132678506) is 2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-methylpropanamide.
What is the SMILES notation for 2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-methylpropanamide?
The canonical SMILES for 2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-methylpropanamide is CNC(=O)C(C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O.
What is the InChIKey of 2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-methylpropanamide?
The InChIKey is ISDLSFFIMJMXDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2FN3O4S/c1-13(20(28)24-2)25(11-14-6-4-5-7-16(14)21)19(27)12-26(31(3,29)30)15-8-9-18(23)17(22)10-15/h4-10,13H,11-12H2,1-3H3,(H,24,28).
What are the key properties of 2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-methylpropanamide?
2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-methylpropanamide has a molecular weight of 490.38 g/mol, XLogP of 3.06, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-methylpropanamide is sourced from PubChem (CID 132678506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).