(2R)-2-[(3-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-methylpropanamide

C21H26ClFN4O4S — CID 100618356

IUPAC(2R)-2-[(3-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-methylpropanamide
SMILESCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C
InChIInChI=1S/C21H26ClFN4O4S/c1-15(21(29)24-2)26(13-16-8-7-9-17(22)12-16)20(28)14-27(32(30,31)25(3)4)19-11-6-5-10-18(19)23/h5-12,15H,13-14H2,1-4H3,(H,24,29)/t15-/m1/s1
InChIKeyBLQLIZKBKXZDSX-OAHLLOKOSA-N
MW484.98 g/mol
LogP2.26
Rot. Bonds9

About (2R)-2-[(3-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-methylpropanamide

(2R)-2-[(3-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-methylpropanamide (PubChem CID 100618356) has the molecular formula C21H26ClFN4O4S and a molecular weight of 484.98 g/mol. Its IUPAC name is (2R)-2-[(3-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-methylpropanamide.

Molecular Properties

Compound Name(2R)-2-[(3-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-methylpropanamide
PubChem CID100618356
Molecular FormulaC21H26ClFN4O4S
Molecular Weight484.98 g/mol
Exact Mass484.13
IUPAC Name(2R)-2-[(3-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-methylpropanamide
SMILESCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C
InChIInChI=1S/C21H26ClFN4O4S/c1-15(21(29)24-2)26(13-16-8-7-9-17(22)12-16)20(28)14-27(32(30,31)25(3)4)19-11-6-5-10-18(19)23/h5-12,15H,13-14H2,1-4H3,(H,24,29)/t15-/m1/s1
InChIKeyBLQLIZKBKXZDSX-OAHLLOKOSA-N
XLogP2.26
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.98
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]amino]-N-methylpropanamide
CID 100615478
(2S)-2-[(3-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100599205
2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide
CID 132621645
2-[(4-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-cyclohexylpropanamide
CID 132627367
(2S)-2-[(3-bromophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 125108933
2-[benzyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-propylpropanamide
CID 132944504
2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide
CID 132630091
(2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide
CID 100617975
(2S)-2-[(2,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-propan-2-ylpropanamide
CID 100696698
(2R)-2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 100614123
2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide
CID 132627296
(2S)-N-[(2R)-butan-2-yl]-2-[(3-chlorophenyl)methyl-[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 125111980

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-methylpropanamide?
The IUPAC name of (2R)-2-[(3-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-methylpropanamide (CID 100618356) is (2R)-2-[(3-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-methylpropanamide.
What is the SMILES notation for (2R)-2-[(3-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-methylpropanamide?
The canonical SMILES for (2R)-2-[(3-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-methylpropanamide is CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C.
What is the InChIKey of (2R)-2-[(3-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-methylpropanamide?
The InChIKey is BLQLIZKBKXZDSX-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H26ClFN4O4S/c1-15(21(29)24-2)26(13-16-8-7-9-17(22)12-16)20(28)14-27(32(30,31)25(3)4)19-11-6-5-10-18(19)23/h5-12,15H,13-14H2,1-4H3,(H,24,29)/t15-/m1/s1.
What are the key properties of (2R)-2-[(3-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-methylpropanamide?
(2R)-2-[(3-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-methylpropanamide has a molecular weight of 484.98 g/mol, XLogP of 2.26, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-methylpropanamide is sourced from PubChem (CID 100618356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).