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

C28H32N4O4S — CID 24818370

IUPACN-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide
SMILESCc1cccc(C)c1NC(=O)CN(C)C(=O)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1
InChIInChI=1S/C28H32N4O4S/c1-21-9-7-10-22(2)27(21)29-26(33)20-30(3)28(34)23-11-8-14-25(19-23)37(35,36)32-17-15-31(16-18-32)24-12-5-4-6-13-24/h4-14,19H,15-18,20H2,1-3H3,(H,29,33)
InChIKeySDYKYACEWQFTCE-UHFFFAOYSA-N
MW520.66 g/mol
LogP3.53
Rot. Bonds7

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

N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide (PubChem CID 24818370) has the molecular formula C28H32N4O4S and a molecular weight of 520.66 g/mol. Its IUPAC name is N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound NameN-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide
PubChem CID24818370
Molecular FormulaC28H32N4O4S
Molecular Weight520.66 g/mol
Exact Mass520.21
IUPAC NameN-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide
SMILESCc1cccc(C)c1NC(=O)CN(C)C(=O)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1
InChIInChI=1S/C28H32N4O4S/c1-21-9-7-10-22(2)27(21)29-26(33)20-30(3)28(34)23-11-8-14-25(19-23)37(35,36)32-17-15-31(16-18-32)24-12-5-4-6-13-24/h4-14,19H,15-18,20H2,1-3H3,(H,29,33)
InChIKeySDYKYACEWQFTCE-UHFFFAOYSA-N
XLogP3.53
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.66
LogP ≤ 53.53
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-methylpiperazin-1-yl)sulfonylbenzamide
CID 24981969
N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide
CID 25163401
N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide
CID 24980864
N-[2-(2-chloroanilino)-2-oxoethyl]-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-N-methylbenzamide
CID 24817993
N-[(3-methoxyphenyl)methyl]-N-methyl-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide
CID 24687741
2-[[3-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]-methylamino]acetic acid
CID 119346189
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylnaphthalene-2-carboxamide
CID 8500886
N-methyl-3-(methylsulfamoyl)-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]benzamide
CID 9219104
N-[(2-fluorophenyl)methyl]-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-N-methylbenzamide
CID 55329281
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-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-N-methylbenzamide
CID 55621463

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide?
The IUPAC name of N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide (CID 24818370) is N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide.
What is the SMILES notation for N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide?
The canonical SMILES for N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide is Cc1cccc(C)c1NC(=O)CN(C)C(=O)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1.
What is the InChIKey of N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide?
The InChIKey is SDYKYACEWQFTCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O4S/c1-21-9-7-10-22(2)27(21)29-26(33)20-30(3)28(34)23-11-8-14-25(19-23)37(35,36)32-17-15-31(16-18-32)24-12-5-4-6-13-24/h4-14,19H,15-18,20H2,1-3H3,(H,29,33).
What are the key properties of N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide?
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide has a molecular weight of 520.66 g/mol, XLogP of 3.53, 7 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-phenylpiperazin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 24818370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).