(2R)-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide

C24H31Cl2N3O5S — CID 125050464

IUPAC(2R)-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
SMILESCCOc1ccc(N(CC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1
InChIInChI=1S/C24H31Cl2N3O5S/c1-6-34-19-12-10-18(11-13-19)29(35(5,32)33)15-23(30)28(17(4)24(31)27-16(2)3)14-20-21(25)8-7-9-22(20)26/h7-13,16-17H,6,14-15H2,1-5H3,(H,27,31)/t17-/m1/s1
InChIKeyPMQWTTNPUICJAJ-QGZVFWFLSA-N
MW544.50 g/mol
LogP4.10
Rot. Bonds11

About (2R)-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide

(2R)-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide (PubChem CID 125050464) has the molecular formula C24H31Cl2N3O5S and a molecular weight of 544.50 g/mol. Its IUPAC name is (2R)-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name(2R)-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
PubChem CID125050464
Molecular FormulaC24H31Cl2N3O5S
Molecular Weight544.50 g/mol
Exact Mass543.14
IUPAC Name(2R)-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
SMILESCCOc1ccc(N(CC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1
InChIInChI=1S/C24H31Cl2N3O5S/c1-6-34-19-12-10-18(11-13-19)29(35(5,32)33)15-23(30)28(17(4)24(31)27-16(2)3)14-20-21(25)8-7-9-22(20)26/h7-13,16-17H,6,14-15H2,1-5H3,(H,27,31)/t17-/m1/s1
InChIKeyPMQWTTNPUICJAJ-QGZVFWFLSA-N
XLogP4.10
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.50
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2,6-dichlorophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 132682482
(2S)-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 100512334
2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132685164
(2R)-2-[(2,6-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 100707214
(2R)-2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 125047935
(2S)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 125099663
2-[(3,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 132687198
(2R)-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 125047146
N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(4-ethoxy-N-methylsulfonylanilino)butanamide
CID 100598294
(2S)-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 100707191
N-butan-2-yl-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]propanamide
CID 132737899
(2R)-2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100707254

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide?
The IUPAC name of (2R)-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide (CID 125050464) is (2R)-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide.
What is the SMILES notation for (2R)-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide?
The canonical SMILES for (2R)-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide is CCOc1ccc(N(CC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O)cc1.
What is the InChIKey of (2R)-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide?
The InChIKey is PMQWTTNPUICJAJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H31Cl2N3O5S/c1-6-34-19-12-10-18(11-13-19)29(35(5,32)33)15-23(30)28(17(4)24(31)27-16(2)3)14-20-21(25)8-7-9-22(20)26/h7-13,16-17H,6,14-15H2,1-5H3,(H,27,31)/t17-/m1/s1.
What are the key properties of (2R)-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide?
(2R)-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 544.50 g/mol, XLogP of 4.10, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 125050464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).