3-[3-[2-(cyclohexylmethylsulfonylamino)acetyl]-4-fluoro-5-methylphenyl]-N-(2-methoxyethyl)benzamide

C26H33FN2O5S — CID 167623424

IUPAC3-[3-[2-(cyclohexylmethylsulfonylamino)acetyl]-4-fluoro-5-methylphenyl]-N-(2-methoxyethyl)benzamide
SMILESCOCCNC(=O)c1cccc(-c2cc(C)c(F)c(C(=O)CNS(=O)(=O)CC3CCCCC3)c2)c1
InChIInChI=1S/C26H33FN2O5S/c1-18-13-22(20-9-6-10-21(14-20)26(31)28-11-12-34-2)15-23(25(18)27)24(30)16-29-35(32,33)17-19-7-4-3-5-8-19/h6,9-10,13-15,19,29H,3-5,7-8,11-12,16-17H2,1-2H3,(H,28,31)
InChIKeyLXQHFWVPOGRSOO-UHFFFAOYSA-N
MW504.62 g/mol
LogP3.86
Rot. Bonds11

About 3-[3-[2-(cyclohexylmethylsulfonylamino)acetyl]-4-fluoro-5-methylphenyl]-N-(2-methoxyethyl)benzamide

3-[3-[2-(cyclohexylmethylsulfonylamino)acetyl]-4-fluoro-5-methylphenyl]-N-(2-methoxyethyl)benzamide (PubChem CID 167623424) has the molecular formula C26H33FN2O5S and a molecular weight of 504.62 g/mol. Its IUPAC name is 3-[3-[2-(cyclohexylmethylsulfonylamino)acetyl]-4-fluoro-5-methylphenyl]-N-(2-methoxyethyl)benzamide.

Molecular Properties

Compound Name3-[3-[2-(cyclohexylmethylsulfonylamino)acetyl]-4-fluoro-5-methylphenyl]-N-(2-methoxyethyl)benzamide
PubChem CID167623424
Molecular FormulaC26H33FN2O5S
Molecular Weight504.62 g/mol
Exact Mass504.21
IUPAC Name3-[3-[2-(cyclohexylmethylsulfonylamino)acetyl]-4-fluoro-5-methylphenyl]-N-(2-methoxyethyl)benzamide
SMILESCOCCNC(=O)c1cccc(-c2cc(C)c(F)c(C(=O)CNS(=O)(=O)CC3CCCCC3)c2)c1
InChIInChI=1S/C26H33FN2O5S/c1-18-13-22(20-9-6-10-21(14-20)26(31)28-11-12-34-2)15-23(25(18)27)24(30)16-29-35(32,33)17-19-7-4-3-5-8-19/h6,9-10,13-15,19,29H,3-5,7-8,11-12,16-17H2,1-2H3,(H,28,31)
InChIKeyLXQHFWVPOGRSOO-UHFFFAOYSA-N
XLogP3.86
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.62
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(cyclohexylmethylsulfonylamino)acetyl]-4-fluoro-5-methylphenyl]-N-(2-methoxyethyl)benzamide?
The IUPAC name of 3-[3-[2-(cyclohexylmethylsulfonylamino)acetyl]-4-fluoro-5-methylphenyl]-N-(2-methoxyethyl)benzamide (CID 167623424) is 3-[3-[2-(cyclohexylmethylsulfonylamino)acetyl]-4-fluoro-5-methylphenyl]-N-(2-methoxyethyl)benzamide.
What is the SMILES notation for 3-[3-[2-(cyclohexylmethylsulfonylamino)acetyl]-4-fluoro-5-methylphenyl]-N-(2-methoxyethyl)benzamide?
The canonical SMILES for 3-[3-[2-(cyclohexylmethylsulfonylamino)acetyl]-4-fluoro-5-methylphenyl]-N-(2-methoxyethyl)benzamide is COCCNC(=O)c1cccc(-c2cc(C)c(F)c(C(=O)CNS(=O)(=O)CC3CCCCC3)c2)c1.
What is the InChIKey of 3-[3-[2-(cyclohexylmethylsulfonylamino)acetyl]-4-fluoro-5-methylphenyl]-N-(2-methoxyethyl)benzamide?
The InChIKey is LXQHFWVPOGRSOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN2O5S/c1-18-13-22(20-9-6-10-21(14-20)26(31)28-11-12-34-2)15-23(25(18)27)24(30)16-29-35(32,33)17-19-7-4-3-5-8-19/h6,9-10,13-15,19,29H,3-5,7-8,11-12,16-17H2,1-2H3,(H,28,31).
What are the key properties of 3-[3-[2-(cyclohexylmethylsulfonylamino)acetyl]-4-fluoro-5-methylphenyl]-N-(2-methoxyethyl)benzamide?
3-[3-[2-(cyclohexylmethylsulfonylamino)acetyl]-4-fluoro-5-methylphenyl]-N-(2-methoxyethyl)benzamide has a molecular weight of 504.62 g/mol, XLogP of 3.86, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(cyclohexylmethylsulfonylamino)acetyl]-4-fluoro-5-methylphenyl]-N-(2-methoxyethyl)benzamide is sourced from PubChem (CID 167623424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).