2-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-methylpropanamide

C21H25Cl2N3O4S — CID 132677734

IUPAC2-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-methylpropanamide
SMILESCNC(=O)C(C)N(CCc1ccccc1)C(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O
InChIInChI=1S/C21H25Cl2N3O4S/c1-15(21(28)24-2)25(12-11-16-7-5-4-6-8-16)20(27)14-26(31(3,29)30)19-13-17(22)9-10-18(19)23/h4-10,13,15H,11-12,14H2,1-3H3,(H,24,28)
InChIKeyXCGYREZHOZFVDT-UHFFFAOYSA-N
MW486.42 g/mol
LogP2.97
Rot. Bonds9

About 2-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-methylpropanamide

2-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-methylpropanamide (PubChem CID 132677734) has the molecular formula C21H25Cl2N3O4S and a molecular weight of 486.42 g/mol. Its IUPAC name is 2-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-methylpropanamide.

Molecular Properties

Compound Name2-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-methylpropanamide
PubChem CID132677734
Molecular FormulaC21H25Cl2N3O4S
Molecular Weight486.42 g/mol
Exact Mass485.09
IUPAC Name2-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-methylpropanamide
SMILESCNC(=O)C(C)N(CCc1ccccc1)C(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O
InChIInChI=1S/C21H25Cl2N3O4S/c1-15(21(28)24-2)25(12-11-16-7-5-4-6-8-16)20(27)14-26(31(3,29)30)19-13-17(22)9-10-18(19)23/h4-10,13,15H,11-12,14H2,1-3H3,(H,24,28)
InChIKeyXCGYREZHOZFVDT-UHFFFAOYSA-N
XLogP2.97
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.42
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide
CID 100723566
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 125089660
(2S)-2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide
CID 100723871
(2R)-2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide
CID 100723866
2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-methylpropanamide
CID 132670561
2-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide
CID 132682082
2-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-methylpropanamide
CID 132686352
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 100633236
(2S)-2-[(4-bromophenyl)methyl-[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 100650377
(2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-benzylamino]-N-methylpropanamide
CID 100566439
(2S)-N-cyclohexyl-2-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 100605093
(2R)-2-[benzyl-[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100519235

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-methylpropanamide?
The IUPAC name of 2-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-methylpropanamide (CID 132677734) is 2-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-methylpropanamide.
What is the SMILES notation for 2-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-methylpropanamide?
The canonical SMILES for 2-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-methylpropanamide is CNC(=O)C(C)N(CCc1ccccc1)C(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O.
What is the InChIKey of 2-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-methylpropanamide?
The InChIKey is XCGYREZHOZFVDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25Cl2N3O4S/c1-15(21(28)24-2)25(12-11-16-7-5-4-6-8-16)20(27)14-26(31(3,29)30)19-13-17(22)9-10-18(19)23/h4-10,13,15H,11-12,14H2,1-3H3,(H,24,28).
What are the key properties of 2-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-methylpropanamide?
2-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-methylpropanamide has a molecular weight of 486.42 g/mol, XLogP of 2.97, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-methylpropanamide is sourced from PubChem (CID 132677734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).