N-(5-acetamido-2-methoxyphenyl)-2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]acetamide

C21H33N5O5S — CID 16599233

IUPACN-(5-acetamido-2-methoxyphenyl)-2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]acetamide
SMILESCOc1ccc(NC(C)=O)cc1NC(=O)CN1CCN(S(=O)(=O)N2CCCCCC2)CC1
InChIInChI=1S/C21H33N5O5S/c1-17(27)22-18-7-8-20(31-2)19(15-18)23-21(28)16-24-11-13-26(14-12-24)32(29,30)25-9-5-3-4-6-10-25/h7-8,15H,3-6,9-14,16H2,1-2H3,(H,22,27)(H,23,28)
InChIKeyCAGLJJSSFMZQGP-UHFFFAOYSA-N
MW467.59 g/mol
LogP1.33
Rot. Bonds7

About N-(5-acetamido-2-methoxyphenyl)-2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]acetamide

N-(5-acetamido-2-methoxyphenyl)-2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]acetamide (PubChem CID 16599233) has the molecular formula C21H33N5O5S and a molecular weight of 467.59 g/mol. Its IUPAC name is N-(5-acetamido-2-methoxyphenyl)-2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(5-acetamido-2-methoxyphenyl)-2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]acetamide
PubChem CID16599233
Molecular FormulaC21H33N5O5S
Molecular Weight467.59 g/mol
Exact Mass467.22
IUPAC NameN-(5-acetamido-2-methoxyphenyl)-2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]acetamide
SMILESCOc1ccc(NC(C)=O)cc1NC(=O)CN1CCN(S(=O)(=O)N2CCCCCC2)CC1
InChIInChI=1S/C21H33N5O5S/c1-17(27)22-18-7-8-20(31-2)19(15-18)23-21(28)16-24-11-13-26(14-12-24)32(29,30)25-9-5-3-4-6-10-25/h7-8,15H,3-6,9-14,16H2,1-2H3,(H,22,27)(H,23,28)
InChIKeyCAGLJJSSFMZQGP-UHFFFAOYSA-N
XLogP1.33
TPSA111.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(5-acetamido-2-methoxyphenyl)-2-(azocan-1-yl)acetamide
CID 8680244
2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide
CID 16599033
N-(5-acetamido-2-methoxyphenyl)-2-[4-(diethylsulfamoyl)piperazin-1-yl]acetamide
CID 16597958
N-(5-acetamido-2-methoxyphenyl)-2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 46374953
N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-2-piperidin-1-ylacetamide
CID 8894862
N-(5-acetamido-2-methoxyphenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide
CID 3703737
2-(azocan-1-yl)-N-(2-methoxy-5-methylphenyl)acetamide
CID 4800986
2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(2,4,5-trichlorophenyl)acetamide
CID 16599044
N-(5-acetamido-2-methoxyphenyl)-2-[(2R)-2-methylmorpholin-4-yl]acetamide
CID 31502105
N-(2,5-dimethoxyphenyl)-2-pyrrolidin-1-ylacetamide
CID 8901780
2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-naphthalen-2-ylacetamide
CID 16599046
N-(5-acetamido-2-methoxyphenyl)-2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]acetamide
CID 37385958

Frequently Asked Questions

What is the IUPAC name of N-(5-acetamido-2-methoxyphenyl)-2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]acetamide?
The IUPAC name of N-(5-acetamido-2-methoxyphenyl)-2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]acetamide (CID 16599233) is N-(5-acetamido-2-methoxyphenyl)-2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]acetamide.
What is the SMILES notation for N-(5-acetamido-2-methoxyphenyl)-2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]acetamide?
The canonical SMILES for N-(5-acetamido-2-methoxyphenyl)-2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]acetamide is COc1ccc(NC(C)=O)cc1NC(=O)CN1CCN(S(=O)(=O)N2CCCCCC2)CC1.
What is the InChIKey of N-(5-acetamido-2-methoxyphenyl)-2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]acetamide?
The InChIKey is CAGLJJSSFMZQGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O5S/c1-17(27)22-18-7-8-20(31-2)19(15-18)23-21(28)16-24-11-13-26(14-12-24)32(29,30)25-9-5-3-4-6-10-25/h7-8,15H,3-6,9-14,16H2,1-2H3,(H,22,27)(H,23,28).
What are the key properties of N-(5-acetamido-2-methoxyphenyl)-2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]acetamide?
N-(5-acetamido-2-methoxyphenyl)-2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]acetamide has a molecular weight of 467.59 g/mol, XLogP of 1.33, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-acetamido-2-methoxyphenyl)-2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]acetamide is sourced from PubChem (CID 16599233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).