(2R)-2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide

C23H29Cl2N3O4S — CID 100532704

IUPAC(2R)-2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
SMILESCCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C23H29Cl2N3O4S/c1-4-13-26-23(30)17(2)27(14-12-18-8-6-5-7-9-18)22(29)16-28(33(3,31)32)19-10-11-20(24)21(25)15-19/h5-11,15,17H,4,12-14,16H2,1-3H3,(H,26,30)/t17-/m1/s1
InChIKeyYZIVJAFIORMHIC-QGZVFWFLSA-N
MW514.48 g/mol
LogP3.75
Rot. Bonds11

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

(2R)-2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide (PubChem CID 100532704) has the molecular formula C23H29Cl2N3O4S and a molecular weight of 514.48 g/mol. Its IUPAC name is (2R)-2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
PubChem CID100532704
Molecular FormulaC23H29Cl2N3O4S
Molecular Weight514.48 g/mol
Exact Mass513.13
IUPAC Name(2R)-2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
SMILESCCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C23H29Cl2N3O4S/c1-4-13-26-23(30)17(2)27(14-12-18-8-6-5-7-9-18)22(29)16-28(33(3,31)32)19-10-11-20(24)21(25)15-19/h5-11,15,17H,4,12-14,16H2,1-3H3,(H,26,30)/t17-/m1/s1
InChIKeyYZIVJAFIORMHIC-QGZVFWFLSA-N
XLogP3.75
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.48
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 132679671
(2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 100530954
N-tert-butyl-2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 132733267
(2S)-2-[[2-(4-iodo-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 100533077
(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 100530811
2-[[2-(3-methoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 132944035
2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propylpropanamide
CID 132621863
N-tert-butyl-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 132727869
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 125069512
(2S)-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 100532027
(2R)-2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 100507062
4-(4-chloro-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]-N-(2-phenylethyl)butanamide
CID 100535452

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide?
The IUPAC name of (2R)-2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide (CID 100532704) is (2R)-2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide.
What is the SMILES notation for (2R)-2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide?
The canonical SMILES for (2R)-2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide is CCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O.
What is the InChIKey of (2R)-2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide?
The InChIKey is YZIVJAFIORMHIC-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H29Cl2N3O4S/c1-4-13-26-23(30)17(2)27(14-12-18-8-6-5-7-9-18)22(29)16-28(33(3,31)32)19-10-11-20(24)21(25)15-19/h5-11,15,17H,4,12-14,16H2,1-3H3,(H,26,30)/t17-/m1/s1.
What are the key properties of (2R)-2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide?
(2R)-2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide has a molecular weight of 514.48 g/mol, XLogP of 3.75, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide is sourced from PubChem (CID 100532704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).