N-cyclohexyl-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide

C29H41N3O5S — CID 132625902

IUPACN-cyclohexyl-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
SMILESCCOc1ccccc1N(CC(=O)N(Cc1ccccc1C)C(CC)C(=O)NC1CCCCC1)S(C)(=O)=O
InChIInChI=1S/C29H41N3O5S/c1-5-25(29(34)30-24-16-8-7-9-17-24)31(20-23-15-11-10-14-22(23)3)28(33)21-32(38(4,35)36)26-18-12-13-19-27(26)37-6-2/h10-15,18-19,24-25H,5-9,16-17,20-21H2,1-4H3,(H,30,34)
InChIKeySVCIBEBZZWNZLD-UHFFFAOYSA-N
MW543.73 g/mol
LogP4.42
Rot. Bonds12

About N-cyclohexyl-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide

N-cyclohexyl-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide (PubChem CID 132625902) has the molecular formula C29H41N3O5S and a molecular weight of 543.73 g/mol. Its IUPAC name is N-cyclohexyl-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
PubChem CID132625902
Molecular FormulaC29H41N3O5S
Molecular Weight543.73 g/mol
Exact Mass543.28
IUPAC NameN-cyclohexyl-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
SMILESCCOc1ccccc1N(CC(=O)N(Cc1ccccc1C)C(CC)C(=O)NC1CCCCC1)S(C)(=O)=O
InChIInChI=1S/C29H41N3O5S/c1-5-25(29(34)30-24-16-8-7-9-17-24)31(20-23-15-11-10-14-22(23)3)28(33)21-32(38(4,35)36)26-18-12-13-19-27(26)37-6-2/h10-15,18-19,24-25H,5-9,16-17,20-21H2,1-4H3,(H,30,34)
InChIKeySVCIBEBZZWNZLD-UHFFFAOYSA-N
XLogP4.42
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.73
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclohexyl-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 132623615
(2R)-2-[(2-chlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide
CID 125057452
N-cyclohexyl-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 132623208
N-cyclohexyl-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 132625918
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 125101710
(2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 100584689
N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 132635394
(2R)-N-cyclohexyl-2-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 100531300
(2R)-2-[(2-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 100551268
N-cyclohexyl-2-[[2-(2-methoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133176085
(2R)-2-[benzyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 100524187
N-cyclohexyl-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 132625901

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide?
The IUPAC name of N-cyclohexyl-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide (CID 132625902) is N-cyclohexyl-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide.
What is the SMILES notation for N-cyclohexyl-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide?
The canonical SMILES for N-cyclohexyl-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide is CCOc1ccccc1N(CC(=O)N(Cc1ccccc1C)C(CC)C(=O)NC1CCCCC1)S(C)(=O)=O.
What is the InChIKey of N-cyclohexyl-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide?
The InChIKey is SVCIBEBZZWNZLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N3O5S/c1-5-25(29(34)30-24-16-8-7-9-17-24)31(20-23-15-11-10-14-22(23)3)28(33)21-32(38(4,35)36)26-18-12-13-19-27(26)37-6-2/h10-15,18-19,24-25H,5-9,16-17,20-21H2,1-4H3,(H,30,34).
What are the key properties of N-cyclohexyl-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide?
N-cyclohexyl-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide has a molecular weight of 543.73 g/mol, XLogP of 4.42, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide is sourced from PubChem (CID 132625902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).