(2R)-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide

C26H27Cl2N3O4S — CID 100703177

IUPAC(2R)-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O
InChIInChI=1S/C26H27Cl2N3O4S/c1-29-26(33)24(16-19-7-4-3-5-8-19)30(17-20-9-6-10-22(28)15-20)25(32)18-31(36(2,34)35)23-13-11-21(27)12-14-23/h3-15,24H,16-18H2,1-2H3,(H,29,33)/t24-/m1/s1
InChIKeyPIJNOLDNRFHOTG-XMMPIXPASA-N
MW548.49 g/mol
LogP4.15
Rot. Bonds10

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

(2R)-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide (PubChem CID 100703177) has the molecular formula C26H27Cl2N3O4S and a molecular weight of 548.49 g/mol. Its IUPAC name is (2R)-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
PubChem CID100703177
Molecular FormulaC26H27Cl2N3O4S
Molecular Weight548.49 g/mol
Exact Mass547.11
IUPAC Name(2R)-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O
InChIInChI=1S/C26H27Cl2N3O4S/c1-29-26(33)24(16-19-7-4-3-5-8-19)30(17-20-9-6-10-22(28)15-20)25(32)18-31(36(2,34)35)23-13-11-21(27)12-14-23/h3-15,24H,16-18H2,1-2H3,(H,29,33)/t24-/m1/s1
InChIKeyPIJNOLDNRFHOTG-XMMPIXPASA-N
XLogP4.15
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.49
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132623322
(2S)-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100677258
2-[(3-chlorophenyl)methyl-[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132632517
2-[(3-chlorophenyl)methyl-[2-(3-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132623988
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenylpropanamide
CID 125101483
(2S)-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100703688
(2S)-2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100701118
2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132623974
(2S)-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100668466
2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide
CID 132615668
N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133148183
(2S)-2-[benzyl-[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 100661049

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
The IUPAC name of (2R)-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide (CID 100703177) is (2R)-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide.
What is the SMILES notation for (2R)-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
The canonical SMILES for (2R)-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide is CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O.
What is the InChIKey of (2R)-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
The InChIKey is PIJNOLDNRFHOTG-XMMPIXPASA-N. The full InChI is InChI=1S/C26H27Cl2N3O4S/c1-29-26(33)24(16-19-7-4-3-5-8-19)30(17-20-9-6-10-22(28)15-20)25(32)18-31(36(2,34)35)23-13-11-21(27)12-14-23/h3-15,24H,16-18H2,1-2H3,(H,29,33)/t24-/m1/s1.
What are the key properties of (2R)-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
(2R)-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide has a molecular weight of 548.49 g/mol, XLogP of 4.15, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 100703177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).