2-[(3-chlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide

C24H32ClN3O5S — CID 133201311

IUPAC2-[(3-chlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
SMILESCCOc1ccccc1N(CC(=O)N(Cc1cccc(Cl)c1)C(C)C(=O)NC(C)C)S(C)(=O)=O
InChIInChI=1S/C24H32ClN3O5S/c1-6-33-22-13-8-7-12-21(22)28(34(5,31)32)16-23(29)27(18(4)24(30)26-17(2)3)15-19-10-9-11-20(25)14-19/h7-14,17-18H,6,15-16H2,1-5H3,(H,26,30)
InChIKeyVHCAMTCXOGBRPH-UHFFFAOYSA-N
MW510.06 g/mol
LogP3.45
Rot. Bonds11

About 2-[(3-chlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide

2-[(3-chlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide (PubChem CID 133201311) has the molecular formula C24H32ClN3O5S and a molecular weight of 510.06 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
PubChem CID133201311
Molecular FormulaC24H32ClN3O5S
Molecular Weight510.06 g/mol
Exact Mass509.18
IUPAC Name2-[(3-chlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
SMILESCCOc1ccccc1N(CC(=O)N(Cc1cccc(Cl)c1)C(C)C(=O)NC(C)C)S(C)(=O)=O
InChIInChI=1S/C24H32ClN3O5S/c1-6-33-22-13-8-7-12-21(22)28(34(5,31)32)16-23(29)27(18(4)24(30)26-17(2)3)15-19-10-9-11-20(25)14-19/h7-14,17-18H,6,15-16H2,1-5H3,(H,26,30)
InChIKeyVHCAMTCXOGBRPH-UHFFFAOYSA-N
XLogP3.45
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.06
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[(3-chlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125066640
2-[(3-chlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133256350
N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 133153799
2-[(4-chlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 132681579
2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 133201369
(2R)-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 125047146
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 100535356
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 125103840
(2R)-2-[(4-bromophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 125072188
(2R)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 125094626
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 125091573
2-[(3-chlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132633046

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide?
The IUPAC name of 2-[(3-chlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide (CID 133201311) is 2-[(3-chlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide?
The canonical SMILES for 2-[(3-chlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide is CCOc1ccccc1N(CC(=O)N(Cc1cccc(Cl)c1)C(C)C(=O)NC(C)C)S(C)(=O)=O.
What is the InChIKey of 2-[(3-chlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide?
The InChIKey is VHCAMTCXOGBRPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32ClN3O5S/c1-6-33-22-13-8-7-12-21(22)28(34(5,31)32)16-23(29)27(18(4)24(30)26-17(2)3)15-19-10-9-11-20(25)14-19/h7-14,17-18H,6,15-16H2,1-5H3,(H,26,30).
What are the key properties of 2-[(3-chlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide?
2-[(3-chlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 510.06 g/mol, XLogP of 3.45, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 133201311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).