N-[2-(benzylamino)-2-oxoethyl]-4-methyl-N-(4-methylphenyl)sulfonylpiperazine-1-carboxamide

C22H28N4O4S — CID 18580933

IUPACN-[2-(benzylamino)-2-oxoethyl]-4-methyl-N-(4-methylphenyl)sulfonylpiperazine-1-carboxamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2)C(=O)N2CCN(C)CC2)cc1
InChIInChI=1S/C22H28N4O4S/c1-18-8-10-20(11-9-18)31(29,30)26(22(28)25-14-12-24(2)13-15-25)17-21(27)23-16-19-6-4-3-5-7-19/h3-11H,12-17H2,1-2H3,(H,23,27)
InChIKeyYOLLIKLWLUGBMP-UHFFFAOYSA-N
MW444.56 g/mol
LogP1.67
Rot. Bonds6

About N-[2-(benzylamino)-2-oxoethyl]-4-methyl-N-(4-methylphenyl)sulfonylpiperazine-1-carboxamide

N-[2-(benzylamino)-2-oxoethyl]-4-methyl-N-(4-methylphenyl)sulfonylpiperazine-1-carboxamide (PubChem CID 18580933) has the molecular formula C22H28N4O4S and a molecular weight of 444.56 g/mol. Its IUPAC name is N-[2-(benzylamino)-2-oxoethyl]-4-methyl-N-(4-methylphenyl)sulfonylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[2-(benzylamino)-2-oxoethyl]-4-methyl-N-(4-methylphenyl)sulfonylpiperazine-1-carboxamide
PubChem CID18580933
Molecular FormulaC22H28N4O4S
Molecular Weight444.56 g/mol
Exact Mass444.18
IUPAC NameN-[2-(benzylamino)-2-oxoethyl]-4-methyl-N-(4-methylphenyl)sulfonylpiperazine-1-carboxamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2)C(=O)N2CCN(C)CC2)cc1
InChIInChI=1S/C22H28N4O4S/c1-18-8-10-20(11-9-18)31(29,30)26(22(28)25-14-12-24(2)13-15-25)17-21(27)23-16-19-6-4-3-5-7-19/h3-11H,12-17H2,1-2H3,(H,23,27)
InChIKeyYOLLIKLWLUGBMP-UHFFFAOYSA-N
XLogP1.67
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(benzylamino)-2-oxoethyl]-4-methyl-N-(4-methylphenyl)sulfonylpiperazine-1-carboxamide?
The IUPAC name of N-[2-(benzylamino)-2-oxoethyl]-4-methyl-N-(4-methylphenyl)sulfonylpiperazine-1-carboxamide (CID 18580933) is N-[2-(benzylamino)-2-oxoethyl]-4-methyl-N-(4-methylphenyl)sulfonylpiperazine-1-carboxamide.
What is the SMILES notation for N-[2-(benzylamino)-2-oxoethyl]-4-methyl-N-(4-methylphenyl)sulfonylpiperazine-1-carboxamide?
The canonical SMILES for N-[2-(benzylamino)-2-oxoethyl]-4-methyl-N-(4-methylphenyl)sulfonylpiperazine-1-carboxamide is Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2)C(=O)N2CCN(C)CC2)cc1.
What is the InChIKey of N-[2-(benzylamino)-2-oxoethyl]-4-methyl-N-(4-methylphenyl)sulfonylpiperazine-1-carboxamide?
The InChIKey is YOLLIKLWLUGBMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4S/c1-18-8-10-20(11-9-18)31(29,30)26(22(28)25-14-12-24(2)13-15-25)17-21(27)23-16-19-6-4-3-5-7-19/h3-11H,12-17H2,1-2H3,(H,23,27).
What are the key properties of N-[2-(benzylamino)-2-oxoethyl]-4-methyl-N-(4-methylphenyl)sulfonylpiperazine-1-carboxamide?
N-[2-(benzylamino)-2-oxoethyl]-4-methyl-N-(4-methylphenyl)sulfonylpiperazine-1-carboxamide has a molecular weight of 444.56 g/mol, XLogP of 1.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(benzylamino)-2-oxoethyl]-4-methyl-N-(4-methylphenyl)sulfonylpiperazine-1-carboxamide is sourced from PubChem (CID 18580933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).