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

C28H39N3O5S — CID 132623615

IUPACN-cyclohexyl-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
SMILESCCOc1ccccc1N(CC(=O)N(Cc1ccccc1C)C(C)C(=O)NC1CCCCC1)S(C)(=O)=O
InChIInChI=1S/C28H39N3O5S/c1-5-36-26-18-12-11-17-25(26)31(37(4,34)35)20-27(32)30(19-23-14-10-9-13-21(23)2)22(3)28(33)29-24-15-7-6-8-16-24/h9-14,17-18,22,24H,5-8,15-16,19-20H2,1-4H3,(H,29,33)
InChIKeyLPVMWVKDKYTFBW-UHFFFAOYSA-N
MW529.70 g/mol
LogP4.03
Rot. Bonds11

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

N-cyclohexyl-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide (PubChem CID 132623615) has the molecular formula C28H39N3O5S and a molecular weight of 529.70 g/mol. Its IUPAC name is N-cyclohexyl-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
PubChem CID132623615
Molecular FormulaC28H39N3O5S
Molecular Weight529.70 g/mol
Exact Mass529.26
IUPAC NameN-cyclohexyl-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
SMILESCCOc1ccccc1N(CC(=O)N(Cc1ccccc1C)C(C)C(=O)NC1CCCCC1)S(C)(=O)=O
InChIInChI=1S/C28H39N3O5S/c1-5-36-26-18-12-11-17-25(26)31(37(4,34)35)20-27(32)30(19-23-14-10-9-13-21(23)2)22(3)28(33)29-24-15-7-6-8-16-24/h9-14,17-18,22,24H,5-8,15-16,19-20H2,1-4H3,(H,29,33)
InChIKeyLPVMWVKDKYTFBW-UHFFFAOYSA-N
XLogP4.03
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.70
LogP ≤ 54.03
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]butanamide
CID 132625902
(2R)-N-cyclopentyl-2-[[2-(2-methoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 125058186
(2R)-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methylpropanamide
CID 125043606
(2R)-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125046414
(2R)-N-cyclohexyl-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 125051616
N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 132632829
(2S)-2-[(4-bromophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 100567495
(2R)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 125060512
(2R)-N-cyclopentyl-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 125055838
(2R)-2-[(4-bromophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 125093280
N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 132632841
N-cyclopentyl-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 132617977

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide?
The IUPAC name of N-cyclohexyl-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide (CID 132623615) is N-cyclohexyl-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide.
What is the SMILES notation for N-cyclohexyl-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide?
The canonical SMILES for N-cyclohexyl-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide is CCOc1ccccc1N(CC(=O)N(Cc1ccccc1C)C(C)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]propanamide?
The InChIKey is LPVMWVKDKYTFBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O5S/c1-5-36-26-18-12-11-17-25(26)31(37(4,34)35)20-27(32)30(19-23-14-10-9-13-21(23)2)22(3)28(33)29-24-15-7-6-8-16-24/h9-14,17-18,22,24H,5-8,15-16,19-20H2,1-4H3,(H,29,33).
What are the key properties of N-cyclohexyl-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide?
N-cyclohexyl-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide has a molecular weight of 529.70 g/mol, XLogP of 4.03, 11 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]propanamide is sourced from PubChem (CID 132623615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).