2-[benzyl-(4-ethoxyphenyl)sulfonylamino]-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]acetamide

C29H35N3O6S2 — CID 43874695

IUPAC2-[benzyl-(4-ethoxyphenyl)sulfonylamino]-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]acetamide
SMILESCCOc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(S(=O)(=O)N3CCCCC3)cc2)Cc2ccccc2)cc1
InChIInChI=1S/C29H35N3O6S2/c1-2-38-26-13-17-28(18-14-26)40(36,37)32(22-25-9-5-3-6-10-25)23-29(33)30-21-24-11-15-27(16-12-24)39(34,35)31-19-7-4-8-20-31/h3,5-6,9-18H,2,4,7-8,19-23H2,1H3,(H,30,33)
InChIKeyNKKZMLLLAFWOQV-UHFFFAOYSA-N
MW585.75 g/mol
LogP3.77
Rot. Bonds12

About 2-[benzyl-(4-ethoxyphenyl)sulfonylamino]-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]acetamide

2-[benzyl-(4-ethoxyphenyl)sulfonylamino]-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]acetamide (PubChem CID 43874695) has the molecular formula C29H35N3O6S2 and a molecular weight of 585.75 g/mol. Its IUPAC name is 2-[benzyl-(4-ethoxyphenyl)sulfonylamino]-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[benzyl-(4-ethoxyphenyl)sulfonylamino]-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]acetamide
PubChem CID43874695
Molecular FormulaC29H35N3O6S2
Molecular Weight585.75 g/mol
Exact Mass585.20
IUPAC Name2-[benzyl-(4-ethoxyphenyl)sulfonylamino]-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]acetamide
SMILESCCOc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(S(=O)(=O)N3CCCCC3)cc2)Cc2ccccc2)cc1
InChIInChI=1S/C29H35N3O6S2/c1-2-38-26-13-17-28(18-14-26)40(36,37)32(22-25-9-5-3-6-10-25)23-29(33)30-21-24-11-15-27(16-12-24)39(34,35)31-19-7-4-8-20-31/h3,5-6,9-18H,2,4,7-8,19-23H2,1H3,(H,30,33)
InChIKeyNKKZMLLLAFWOQV-UHFFFAOYSA-N
XLogP3.77
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.75
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]acetamide
CID 43874524
2-[benzenesulfonyl(benzyl)amino]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide
CID 100799790
2-[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide
CID 43874368
2-[benzyl-(4-fluorophenyl)sulfonylamino]-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]acetamide
CID 43874406
2-[(4-ethoxy-3-methylphenyl)sulfonyl-ethylamino]-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]acetamide
CID 43874698
2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide
CID 43874513
2-[methylsulfonyl(2-phenylethyl)amino]-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]acetamide
CID 28561315
2-[4-(azepan-1-ylsulfonyl)phenoxy]-N-[[4-(dimethylsulfamoyl)phenyl]methyl]acetamide
CID 28562564
2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide
CID 43874397
2-[4-(azepan-1-ylsulfonyl)phenoxy]-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]acetamide
CID 43875081
2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]acetamide
CID 43874580
2-[4-[(4-ethoxyphenyl)sulfamoyl]phenoxy]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide
CID 43875042

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-(4-ethoxyphenyl)sulfonylamino]-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]acetamide?
The IUPAC name of 2-[benzyl-(4-ethoxyphenyl)sulfonylamino]-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]acetamide (CID 43874695) is 2-[benzyl-(4-ethoxyphenyl)sulfonylamino]-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[benzyl-(4-ethoxyphenyl)sulfonylamino]-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]acetamide?
The canonical SMILES for 2-[benzyl-(4-ethoxyphenyl)sulfonylamino]-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]acetamide is CCOc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(S(=O)(=O)N3CCCCC3)cc2)Cc2ccccc2)cc1.
What is the InChIKey of 2-[benzyl-(4-ethoxyphenyl)sulfonylamino]-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]acetamide?
The InChIKey is NKKZMLLLAFWOQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O6S2/c1-2-38-26-13-17-28(18-14-26)40(36,37)32(22-25-9-5-3-6-10-25)23-29(33)30-21-24-11-15-27(16-12-24)39(34,35)31-19-7-4-8-20-31/h3,5-6,9-18H,2,4,7-8,19-23H2,1H3,(H,30,33).
What are the key properties of 2-[benzyl-(4-ethoxyphenyl)sulfonylamino]-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]acetamide?
2-[benzyl-(4-ethoxyphenyl)sulfonylamino]-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]acetamide has a molecular weight of 585.75 g/mol, XLogP of 3.77, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-(4-ethoxyphenyl)sulfonylamino]-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]acetamide is sourced from PubChem (CID 43874695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).