4-[(4-ethoxy-N-methylsulfonylanilino)methyl]-N-(4-piperidin-1-ylphenyl)benzamide

C28H33N3O4S — CID 100516065

IUPAC4-[(4-ethoxy-N-methylsulfonylanilino)methyl]-N-(4-piperidin-1-ylphenyl)benzamide
SMILESCCOc1ccc(N(Cc2ccc(C(=O)Nc3ccc(N4CCCCC4)cc3)cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C28H33N3O4S/c1-3-35-27-17-15-26(16-18-27)31(36(2,33)34)21-22-7-9-23(10-8-22)28(32)29-24-11-13-25(14-12-24)30-19-5-4-6-20-30/h7-18H,3-6,19-21H2,1-2H3,(H,29,32)
InChIKeyXKHSLNUGEQYJHK-UHFFFAOYSA-N
MW507.66 g/mol
LogP5.29
Rot. Bonds9

About 4-[(4-ethoxy-N-methylsulfonylanilino)methyl]-N-(4-piperidin-1-ylphenyl)benzamide

4-[(4-ethoxy-N-methylsulfonylanilino)methyl]-N-(4-piperidin-1-ylphenyl)benzamide (PubChem CID 100516065) has the molecular formula C28H33N3O4S and a molecular weight of 507.66 g/mol. Its IUPAC name is 4-[(4-ethoxy-N-methylsulfonylanilino)methyl]-N-(4-piperidin-1-ylphenyl)benzamide.

Molecular Properties

Compound Name4-[(4-ethoxy-N-methylsulfonylanilino)methyl]-N-(4-piperidin-1-ylphenyl)benzamide
PubChem CID100516065
Molecular FormulaC28H33N3O4S
Molecular Weight507.66 g/mol
Exact Mass507.22
IUPAC Name4-[(4-ethoxy-N-methylsulfonylanilino)methyl]-N-(4-piperidin-1-ylphenyl)benzamide
SMILESCCOc1ccc(N(Cc2ccc(C(=O)Nc3ccc(N4CCCCC4)cc3)cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C28H33N3O4S/c1-3-35-27-17-15-26(16-18-27)31(36(2,33)34)21-22-7-9-23(10-8-22)28(32)29-24-11-13-25(14-12-24)30-19-5-4-6-20-30/h7-18H,3-6,19-21H2,1-2H3,(H,29,32)
InChIKeyXKHSLNUGEQYJHK-UHFFFAOYSA-N
XLogP5.29
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.66
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(4-piperidin-1-ylphenyl)benzamide
CID 100510670
4-[(N-methylsulfonylanilino)methyl]-N-(4-pyrrolidin-1-ylphenyl)benzamide
CID 100502369
2-(4-ethoxy-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 100501567
4-[(3-methyl-N-methylsulfonylanilino)methyl]-N-(4-pyrrolidin-1-ylphenyl)benzamide
CID 100503654
4-[methylsulfonyl(prop-2-enyl)amino]-N-(4-piperidin-1-ylphenyl)benzamide
CID 100511540
4-[(2-fluoro-N-methylsulfonylanilino)methyl]-N-(4-pyrrolidin-1-ylphenyl)benzamide
CID 100507605
4-[ethyl(ethylsulfonyl)amino]-N-(4-pyrrolidin-1-ylphenyl)benzamide
CID 100507619
4-butoxy-N-(4-piperidin-1-ylphenyl)benzamide
CID 2269315
4-[[N-(benzenesulfonyl)anilino]methyl]-N-(4-pyrrolidin-1-ylphenyl)benzamide
CID 100502160
N-(4-ethylphenyl)-4-piperidin-1-ylbenzamide
CID 53282362
2-(4-ethyl-N-methylsulfonylanilino)-N-(4-piperidin-1-ylphenyl)acetamide
CID 100510867
4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-(4-ethoxyphenyl)benzamide
CID 53287885

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethoxy-N-methylsulfonylanilino)methyl]-N-(4-piperidin-1-ylphenyl)benzamide?
The IUPAC name of 4-[(4-ethoxy-N-methylsulfonylanilino)methyl]-N-(4-piperidin-1-ylphenyl)benzamide (CID 100516065) is 4-[(4-ethoxy-N-methylsulfonylanilino)methyl]-N-(4-piperidin-1-ylphenyl)benzamide.
What is the SMILES notation for 4-[(4-ethoxy-N-methylsulfonylanilino)methyl]-N-(4-piperidin-1-ylphenyl)benzamide?
The canonical SMILES for 4-[(4-ethoxy-N-methylsulfonylanilino)methyl]-N-(4-piperidin-1-ylphenyl)benzamide is CCOc1ccc(N(Cc2ccc(C(=O)Nc3ccc(N4CCCCC4)cc3)cc2)S(C)(=O)=O)cc1.
What is the InChIKey of 4-[(4-ethoxy-N-methylsulfonylanilino)methyl]-N-(4-piperidin-1-ylphenyl)benzamide?
The InChIKey is XKHSLNUGEQYJHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O4S/c1-3-35-27-17-15-26(16-18-27)31(36(2,33)34)21-22-7-9-23(10-8-22)28(32)29-24-11-13-25(14-12-24)30-19-5-4-6-20-30/h7-18H,3-6,19-21H2,1-2H3,(H,29,32).
What are the key properties of 4-[(4-ethoxy-N-methylsulfonylanilino)methyl]-N-(4-piperidin-1-ylphenyl)benzamide?
4-[(4-ethoxy-N-methylsulfonylanilino)methyl]-N-(4-piperidin-1-ylphenyl)benzamide has a molecular weight of 507.66 g/mol, XLogP of 5.29, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethoxy-N-methylsulfonylanilino)methyl]-N-(4-piperidin-1-ylphenyl)benzamide is sourced from PubChem (CID 100516065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).