2-(4-benzyl-1,4-diazepan-1-yl)-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide

C26H36N4O3S — CID 16618211

IUPAC2-(4-benzyl-1,4-diazepan-1-yl)-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide
SMILESCc1ccc(NC(=O)CN2CCCN(Cc3ccccc3)CC2)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C26H36N4O3S/c1-22-11-12-24(19-25(22)34(32,33)30-15-6-3-7-16-30)27-26(31)21-29-14-8-13-28(17-18-29)20-23-9-4-2-5-10-23/h2,4-5,9-12,19H,3,6-8,13-18,20-21H2,1H3,(H,27,31)
InChIKeyGPYSMTQHCJGNME-UHFFFAOYSA-N
MW484.67 g/mol
LogP3.32
Rot. Bonds7

About 2-(4-benzyl-1,4-diazepan-1-yl)-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide

2-(4-benzyl-1,4-diazepan-1-yl)-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide (PubChem CID 16618211) has the molecular formula C26H36N4O3S and a molecular weight of 484.67 g/mol. Its IUPAC name is 2-(4-benzyl-1,4-diazepan-1-yl)-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-(4-benzyl-1,4-diazepan-1-yl)-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide
PubChem CID16618211
Molecular FormulaC26H36N4O3S
Molecular Weight484.67 g/mol
Exact Mass484.25
IUPAC Name2-(4-benzyl-1,4-diazepan-1-yl)-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide
SMILESCc1ccc(NC(=O)CN2CCCN(Cc3ccccc3)CC2)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C26H36N4O3S/c1-22-11-12-24(19-25(22)34(32,33)30-15-6-3-7-16-30)27-26(31)21-29-14-8-13-28(17-18-29)20-23-9-4-2-5-10-23/h2,4-5,9-12,19H,3,6-8,13-18,20-21H2,1H3,(H,27,31)
InChIKeyGPYSMTQHCJGNME-UHFFFAOYSA-N
XLogP3.32
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.67
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-benzylpiperazin-1-yl)-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide
CID 46489195
2-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-N-(4-methyl-3-sulfamoylphenyl)acetamide
CID 112808550
2-[benzyl(methyl)amino]-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide
CID 8901179
benzyl-methyl-[2-(4-methyl-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl]azanium
CID 8901178
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]propanamide
CID 26522243
2-(4-benzylpiperazin-1-yl)-N-(3-fluoro-4-methylphenyl)acetamide
CID 2099416
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(methylamino)acetamide
CID 119675127
2-(4-benzyl-1,4-diazepan-1-yl)-N-(3,5-dimethylphenyl)acetamide
CID 16608497
N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-2-(2-oxoazepan-1-yl)acetamide
CID 31321213
3-amino-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)propanamide;hydrochloride
CID 119263648
2-(2,3-dihydroindol-1-yl)-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide
CID 8704410
N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-3-phenoxypropanamide
CID 35728693

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzyl-1,4-diazepan-1-yl)-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide?
The IUPAC name of 2-(4-benzyl-1,4-diazepan-1-yl)-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide (CID 16618211) is 2-(4-benzyl-1,4-diazepan-1-yl)-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-(4-benzyl-1,4-diazepan-1-yl)-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide?
The canonical SMILES for 2-(4-benzyl-1,4-diazepan-1-yl)-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide is Cc1ccc(NC(=O)CN2CCCN(Cc3ccccc3)CC2)cc1S(=O)(=O)N1CCCCC1.
What is the InChIKey of 2-(4-benzyl-1,4-diazepan-1-yl)-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide?
The InChIKey is GPYSMTQHCJGNME-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O3S/c1-22-11-12-24(19-25(22)34(32,33)30-15-6-3-7-16-30)27-26(31)21-29-14-8-13-28(17-18-29)20-23-9-4-2-5-10-23/h2,4-5,9-12,19H,3,6-8,13-18,20-21H2,1H3,(H,27,31).
What are the key properties of 2-(4-benzyl-1,4-diazepan-1-yl)-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide?
2-(4-benzyl-1,4-diazepan-1-yl)-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide has a molecular weight of 484.67 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzyl-1,4-diazepan-1-yl)-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 16618211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).