N-(benzylcarbamoyl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]acetamide

C22H28N4O4S — CID 2997535

IUPACN-(benzylcarbamoyl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]acetamide
SMILESCc1ccc(C)c(S(=O)(=O)N2CCN(CC(=O)NC(=O)NCc3ccccc3)CC2)c1
InChIInChI=1S/C22H28N4O4S/c1-17-8-9-18(2)20(14-17)31(29,30)26-12-10-25(11-13-26)16-21(27)24-22(28)23-15-19-6-4-3-5-7-19/h3-9,14H,10-13,15-16H2,1-2H3,(H2,23,24,27,28)
InChIKeyILONUJSQESWQNT-UHFFFAOYSA-N
MW444.56 g/mol
LogP1.64
Rot. Bonds6

About N-(benzylcarbamoyl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]acetamide

N-(benzylcarbamoyl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]acetamide (PubChem CID 2997535) has the molecular formula C22H28N4O4S and a molecular weight of 444.56 g/mol. Its IUPAC name is N-(benzylcarbamoyl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(benzylcarbamoyl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]acetamide
PubChem CID2997535
Molecular FormulaC22H28N4O4S
Molecular Weight444.56 g/mol
Exact Mass444.18
IUPAC NameN-(benzylcarbamoyl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]acetamide
SMILESCc1ccc(C)c(S(=O)(=O)N2CCN(CC(=O)NC(=O)NCc3ccccc3)CC2)c1
InChIInChI=1S/C22H28N4O4S/c1-17-8-9-18(2)20(14-17)31(29,30)26-12-10-25(11-13-26)16-21(27)24-22(28)23-15-19-6-4-3-5-7-19/h3-9,14H,10-13,15-16H2,1-2H3,(H2,23,24,27,28)
InChIKeyILONUJSQESWQNT-UHFFFAOYSA-N
XLogP1.64
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(benzylcarbamoyl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]acetamide?
The IUPAC name of N-(benzylcarbamoyl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]acetamide (CID 2997535) is N-(benzylcarbamoyl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]acetamide.
What is the SMILES notation for N-(benzylcarbamoyl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]acetamide?
The canonical SMILES for N-(benzylcarbamoyl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]acetamide is Cc1ccc(C)c(S(=O)(=O)N2CCN(CC(=O)NC(=O)NCc3ccccc3)CC2)c1.
What is the InChIKey of N-(benzylcarbamoyl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]acetamide?
The InChIKey is ILONUJSQESWQNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4S/c1-17-8-9-18(2)20(14-17)31(29,30)26-12-10-25(11-13-26)16-21(27)24-22(28)23-15-19-6-4-3-5-7-19/h3-9,14H,10-13,15-16H2,1-2H3,(H2,23,24,27,28).
What are the key properties of N-(benzylcarbamoyl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]acetamide?
N-(benzylcarbamoyl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]acetamide has a molecular weight of 444.56 g/mol, XLogP of 1.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzylcarbamoyl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]acetamide is sourced from PubChem (CID 2997535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).