N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzamide

C23H30N4O4S — CID 24981969

IUPACN-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
SMILESCc1cccc(C)c1NC(=O)CN(C)C(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1
InChIInChI=1S/C23H30N4O4S/c1-17-7-5-8-18(2)22(17)24-21(28)16-26(4)23(29)19-9-6-10-20(15-19)32(30,31)27-13-11-25(3)12-14-27/h5-10,15H,11-14,16H2,1-4H3,(H,24,28)
InChIKeyKTKVBQMIGCLWOR-UHFFFAOYSA-N
MW458.58 g/mol
LogP1.95
Rot. Bonds6

About N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzamide

N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzamide (PubChem CID 24981969) has the molecular formula C23H30N4O4S and a molecular weight of 458.58 g/mol. Its IUPAC name is N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound NameN-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
PubChem CID24981969
Molecular FormulaC23H30N4O4S
Molecular Weight458.58 g/mol
Exact Mass458.20
IUPAC NameN-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
SMILESCc1cccc(C)c1NC(=O)CN(C)C(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1
InChIInChI=1S/C23H30N4O4S/c1-17-7-5-8-18(2)22(17)24-21(28)16-26(4)23(29)19-9-6-10-20(15-19)32(30,31)27-13-11-25(3)12-14-27/h5-10,15H,11-14,16H2,1-4H3,(H,24,28)
InChIKeyKTKVBQMIGCLWOR-UHFFFAOYSA-N
XLogP1.95
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.58
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide
CID 24818370
N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide
CID 25163401
2-[[3-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]-methylamino]acetic acid
CID 119346189
N-methyl-3-(methylsulfamoyl)-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]benzamide
CID 9219104
3-(dimethylamino)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylbenzamide
CID 9431379
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-3-(methylsulfonylmethyl)benzamide
CID 9426086
N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide
CID 24980864
N-methyl-3-(4-methylpiperazin-1-yl)sulfonyl-N-phenylbenzamide
CID 50875377
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylnaphthalene-2-carboxamide
CID 8500886
N-[2-(2-chloroanilino)-2-oxoethyl]-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-N-methylbenzamide
CID 24817993
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1H-indene-5-carboxamide
CID 9011392
N-[2-(dimethylamino)-2-oxoethyl]-N-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 9226975

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzamide?
The IUPAC name of N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzamide (CID 24981969) is N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzamide.
What is the SMILES notation for N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzamide?
The canonical SMILES for N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzamide is Cc1cccc(C)c1NC(=O)CN(C)C(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1.
What is the InChIKey of N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzamide?
The InChIKey is KTKVBQMIGCLWOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O4S/c1-17-7-5-8-18(2)22(17)24-21(28)16-26(4)23(29)19-9-6-10-20(15-19)32(30,31)27-13-11-25(3)12-14-27/h5-10,15H,11-14,16H2,1-4H3,(H,24,28).
What are the key properties of N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzamide?
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzamide has a molecular weight of 458.58 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 24981969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).