N-cyclohexyl-2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide

C28H39N3O6S — CID 132626177

IUPACN-cyclohexyl-2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
SMILESCOc1ccc(N(CC(=O)N(Cc2ccccc2C)C(C)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1OC
InChIInChI=1S/C28H39N3O6S/c1-20-11-9-10-12-22(20)18-30(21(2)28(33)29-23-13-7-6-8-14-23)27(32)19-31(38(5,34)35)24-15-16-25(36-3)26(17-24)37-4/h9-12,15-17,21,23H,6-8,13-14,18-19H2,1-5H3,(H,29,33)
InChIKeyGMYOZPUGYQZCBX-UHFFFAOYSA-N
MW545.70 g/mol
LogP3.64
Rot. Bonds11

About N-cyclohexyl-2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide

N-cyclohexyl-2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide (PubChem CID 132626177) has the molecular formula C28H39N3O6S and a molecular weight of 545.70 g/mol. Its IUPAC name is N-cyclohexyl-2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
PubChem CID132626177
Molecular FormulaC28H39N3O6S
Molecular Weight545.70 g/mol
Exact Mass545.26
IUPAC NameN-cyclohexyl-2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
SMILESCOc1ccc(N(CC(=O)N(Cc2ccccc2C)C(C)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1OC
InChIInChI=1S/C28H39N3O6S/c1-20-11-9-10-12-22(20)18-30(21(2)28(33)29-23-13-7-6-8-14-23)27(32)19-31(38(5,34)35)24-15-16-25(36-3)26(17-24)37-4/h9-12,15-17,21,23H,6-8,13-14,18-19H2,1-5H3,(H,29,33)
InChIKeyGMYOZPUGYQZCBX-UHFFFAOYSA-N
XLogP3.64
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.70
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-cyclohexyl-2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 133174766
N-cyclohexyl-2-[[2-(4-methoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 132621519
(2R)-N-cyclohexyl-2-[[2-(3-methoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 125050395
(2R)-N-cyclopentyl-2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125095469
(2R)-N-cyclopentyl-2-[[2-(2-methoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 125058186
(2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 125052356
(2R)-N-cyclohexyl-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 125051616
(2R)-2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125073214
N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 132633095
(2R)-2-[(3-chlorophenyl)methyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 125099026
(2R)-N-cyclopentyl-2-[[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 125059182
(2R)-N-cyclohexyl-2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
CID 125056797

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide?
The IUPAC name of N-cyclohexyl-2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide (CID 132626177) is N-cyclohexyl-2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide.
What is the SMILES notation for N-cyclohexyl-2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide?
The canonical SMILES for N-cyclohexyl-2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide is COc1ccc(N(CC(=O)N(Cc2ccccc2C)C(C)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1OC.
What is the InChIKey of N-cyclohexyl-2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide?
The InChIKey is GMYOZPUGYQZCBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O6S/c1-20-11-9-10-12-22(20)18-30(21(2)28(33)29-23-13-7-6-8-14-23)27(32)19-31(38(5,34)35)24-15-16-25(36-3)26(17-24)37-4/h9-12,15-17,21,23H,6-8,13-14,18-19H2,1-5H3,(H,29,33).
What are the key properties of N-cyclohexyl-2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide?
N-cyclohexyl-2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide has a molecular weight of 545.70 g/mol, XLogP of 3.64, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide is sourced from PubChem (CID 132626177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).