N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzamide

C22H28N4O5S — CID 24978734

IUPACN-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
SMILESCOc1ccc(NC(=O)CN(C)C(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)cc1
InChIInChI=1S/C22H28N4O5S/c1-24-11-13-26(14-12-24)32(29,30)20-6-4-5-17(15-20)22(28)25(2)16-21(27)23-18-7-9-19(31-3)10-8-18/h4-10,15H,11-14,16H2,1-3H3,(H,23,27)
InChIKeyVMISJUJIYLIWCH-UHFFFAOYSA-N
MW460.56 g/mol
LogP1.34
Rot. Bonds7

About N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzamide

N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzamide (PubChem CID 24978734) has the molecular formula C22H28N4O5S and a molecular weight of 460.56 g/mol. Its IUPAC name is N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound NameN-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
PubChem CID24978734
Molecular FormulaC22H28N4O5S
Molecular Weight460.56 g/mol
Exact Mass460.18
IUPAC NameN-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
SMILESCOc1ccc(NC(=O)CN(C)C(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)cc1
InChIInChI=1S/C22H28N4O5S/c1-24-11-13-26(14-12-24)32(29,30)20-6-4-5-17(15-20)22(28)25(2)16-21(27)23-18-7-9-19(31-3)10-8-18/h4-10,15H,11-14,16H2,1-3H3,(H,23,27)
InChIKeyVMISJUJIYLIWCH-UHFFFAOYSA-N
XLogP1.34
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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5-(azepane-1-carbonyl)-N-(4-methoxyphenyl)-2-methylbenzenesulfonamide
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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzamide?
The IUPAC name of N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzamide (CID 24978734) is N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzamide.
What is the SMILES notation for N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzamide?
The canonical SMILES for N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzamide is COc1ccc(NC(=O)CN(C)C(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)cc1.
What is the InChIKey of N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzamide?
The InChIKey is VMISJUJIYLIWCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O5S/c1-24-11-13-26(14-12-24)32(29,30)20-6-4-5-17(15-20)22(28)25(2)16-21(27)23-18-7-9-19(31-3)10-8-18/h4-10,15H,11-14,16H2,1-3H3,(H,23,27).
What are the key properties of N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzamide?
N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzamide has a molecular weight of 460.56 g/mol, XLogP of 1.34, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 24978734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).