N-[(4-cyclohexylphenyl)methyl]-N-[3-hydroxy-4-(hydroxymethyl)phenyl]-2-[methyl(naphthalen-1-ylsulfonyl)amino]acetamide

C33H36N2O5S — CID 123487377

About N-[(4-cyclohexylphenyl)methyl]-N-[3-hydroxy-4-(hydroxymethyl)phenyl]-2-[methyl(naphthalen-1-ylsulfonyl)amino]acetamide

N-[(4-cyclohexylphenyl)methyl]-N-[3-hydroxy-4-(hydroxymethyl)phenyl]-2-[methyl(naphthalen-1-ylsulfonyl)amino]acetamide (PubChem CID 123487377) has the molecular formula C33H36N2O5S and a molecular weight of 572.73 g/mol. Its IUPAC name is N-[(4-cyclohexylphenyl)methyl]-N-[3-hydroxy-4-(hydroxymethyl)phenyl]-2-[methyl(naphthalen-1-ylsulfonyl)amino]acetamide.

Molecular Properties

• Compound Name: N-[(4-cyclohexylphenyl)methyl]-N-[3-hydroxy-4-(hydroxymethyl)phenyl]-2-[methyl(naphthalen-1-ylsulfonyl)amino]acetamide
• PubChem CID: 123487377
• Molecular Formula: C33H36N2O5S
• Molecular Weight: 572.73 g/mol
• Exact Mass: 572.23
• IUPAC Name: N-[(4-cyclohexylphenyl)methyl]-N-[3-hydroxy-4-(hydroxymethyl)phenyl]-2-[methyl(naphthalen-1-ylsulfonyl)amino]acetamide
• SMILES: CN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(CO)c(O)c1)S(=O)(=O)c1cccc2ccccc12
• InChI: InChI=1S/C33H36N2O5S/c1-34(41(39,40)32-13-7-11-27-10-5-6-12-30(27)32)22-33(38)35(29-19-18-28(23-36)31(37)20-29)21-24-14-16-26(17-15-24)25-8-3-2-4-9-25/h5-7,10-20,25,36-37H,2-4,8-9,21-23H2,1H3
• InChIKey: DALBPSOYOSEOGY-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 98.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.73
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(4-cyclohexylphenyl)methyl]-N-[3-hydroxy-4-(hydroxymethyl)phenyl]-2-[methyl(naphthalen-1-ylsulfonyl)amino]acetamide?

The IUPAC name of N-[(4-cyclohexylphenyl)methyl]-N-[3-hydroxy-4-(hydroxymethyl)phenyl]-2-[methyl(naphthalen-1-ylsulfonyl)amino]acetamide (CID 123487377) is N-[(4-cyclohexylphenyl)methyl]-N-[3-hydroxy-4-(hydroxymethyl)phenyl]-2-[methyl(naphthalen-1-ylsulfonyl)amino]acetamide.

What is the SMILES notation for N-[(4-cyclohexylphenyl)methyl]-N-[3-hydroxy-4-(hydroxymethyl)phenyl]-2-[methyl(naphthalen-1-ylsulfonyl)amino]acetamide?

The canonical SMILES for N-[(4-cyclohexylphenyl)methyl]-N-[3-hydroxy-4-(hydroxymethyl)phenyl]-2-[methyl(naphthalen-1-ylsulfonyl)amino]acetamide is CN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(CO)c(O)c1)S(=O)(=O)c1cccc2ccccc12.

What is the InChIKey of N-[(4-cyclohexylphenyl)methyl]-N-[3-hydroxy-4-(hydroxymethyl)phenyl]-2-[methyl(naphthalen-1-ylsulfonyl)amino]acetamide?

The InChIKey is DALBPSOYOSEOGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N2O5S/c1-34(41(39,40)32-13-7-11-27-10-5-6-12-30(27)32)22-33(38)35(29-19-18-28(23-36)31(37)20-29)21-24-14-16-26(17-15-24)25-8-3-2-4-9-25/h5-7,10-20,25,36-37H,2-4,8-9,21-23H2,1H3.

What are the key properties of N-[(4-cyclohexylphenyl)methyl]-N-[3-hydroxy-4-(hydroxymethyl)phenyl]-2-[methyl(naphthalen-1-ylsulfonyl)amino]acetamide?

N-[(4-cyclohexylphenyl)methyl]-N-[3-hydroxy-4-(hydroxymethyl)phenyl]-2-[methyl(naphthalen-1-ylsulfonyl)amino]acetamide has a molecular weight of 572.73 g/mol, XLogP of 5.94, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-cyclohexylphenyl)methyl]-N-[3-hydroxy-4-(hydroxymethyl)phenyl]-2-[methyl(naphthalen-1-ylsulfonyl)amino]acetamide is sourced from PubChem (CID 123487377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).