N-methyl-N-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]-4-methylsulfonyl-3-nitrobenzamide

C22H26N4O6S — CID 71717778

IUPACN-methyl-N-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]-4-methylsulfonyl-3-nitrobenzamide
SMILESCc1ccc(N2CCN(C(=O)CN(C)C(=O)c3ccc(S(C)(=O)=O)c([N+](=O)[O-])c3)CC2)cc1
InChIInChI=1S/C22H26N4O6S/c1-16-4-7-18(8-5-16)24-10-12-25(13-11-24)21(27)15-23(2)22(28)17-6-9-20(33(3,31)32)19(14-17)26(29)30/h4-9,14H,10-13,15H2,1-3H3
InChIKeyWNOOXDIYDVBYCX-UHFFFAOYSA-N
MW474.54 g/mol
LogP1.73
Rot. Bonds6

About N-methyl-N-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]-4-methylsulfonyl-3-nitrobenzamide

N-methyl-N-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]-4-methylsulfonyl-3-nitrobenzamide (PubChem CID 71717778) has the molecular formula C22H26N4O6S and a molecular weight of 474.54 g/mol. Its IUPAC name is N-methyl-N-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]-4-methylsulfonyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-methyl-N-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]-4-methylsulfonyl-3-nitrobenzamide
PubChem CID71717778
Molecular FormulaC22H26N4O6S
Molecular Weight474.54 g/mol
Exact Mass474.16
IUPAC NameN-methyl-N-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]-4-methylsulfonyl-3-nitrobenzamide
SMILESCc1ccc(N2CCN(C(=O)CN(C)C(=O)c3ccc(S(C)(=O)=O)c([N+](=O)[O-])c3)CC2)cc1
InChIInChI=1S/C22H26N4O6S/c1-16-4-7-18(8-5-16)24-10-12-25(13-11-24)21(27)15-23(2)22(28)17-6-9-20(33(3,31)32)19(14-17)26(29)30/h4-9,14H,10-13,15H2,1-3H3
InChIKeyWNOOXDIYDVBYCX-UHFFFAOYSA-N
XLogP1.73
TPSA121.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-N-methyl-4-methylsulfonyl-3-nitrobenzamide
CID 71719600
4-methylsulfonyl-3-nitro-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzamide
CID 71718986
4-methylsulfonyl-3-nitro-N-[4-oxo-4-(4-phenylpiperazin-1-yl)butyl]benzamide
CID 71719591
N,3-dimethyl-4-nitro-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;hydrochloride
CID 119454749
N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-methylsulfonyl-3-nitrobenzamide
CID 8965565
N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-4-methylsulfonyl-3-nitrobenzamide
CID 9441312
N,4-dimethyl-N-(2-morpholin-4-yl-2-oxoethyl)benzamide
CID 89468282
4-methoxy-N-methyl-3-nitro-N-(2-oxo-2-piperazin-1-ylethyl)benzamide
CID 119454862
N-cyclopentyl-N-cyclopropyl-4-methylsulfonyl-3-nitrobenzamide
CID 71897771
N,N-diethyl-4-[(4-methylphenyl)methylsulfonyl]-3-nitrobenzamide
CID 3594853
N-methyl-4-(3-methylpiperidin-1-yl)-N-(2-morpholin-4-yl-2-oxoethyl)-3-nitrobenzamide
CID 16962507
N-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide
CID 5026377

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]-4-methylsulfonyl-3-nitrobenzamide?
The IUPAC name of N-methyl-N-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]-4-methylsulfonyl-3-nitrobenzamide (CID 71717778) is N-methyl-N-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]-4-methylsulfonyl-3-nitrobenzamide.
What is the SMILES notation for N-methyl-N-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]-4-methylsulfonyl-3-nitrobenzamide?
The canonical SMILES for N-methyl-N-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]-4-methylsulfonyl-3-nitrobenzamide is Cc1ccc(N2CCN(C(=O)CN(C)C(=O)c3ccc(S(C)(=O)=O)c([N+](=O)[O-])c3)CC2)cc1.
What is the InChIKey of N-methyl-N-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]-4-methylsulfonyl-3-nitrobenzamide?
The InChIKey is WNOOXDIYDVBYCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O6S/c1-16-4-7-18(8-5-16)24-10-12-25(13-11-24)21(27)15-23(2)22(28)17-6-9-20(33(3,31)32)19(14-17)26(29)30/h4-9,14H,10-13,15H2,1-3H3.
What are the key properties of N-methyl-N-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]-4-methylsulfonyl-3-nitrobenzamide?
N-methyl-N-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]-4-methylsulfonyl-3-nitrobenzamide has a molecular weight of 474.54 g/mol, XLogP of 1.73, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]-4-methylsulfonyl-3-nitrobenzamide is sourced from PubChem (CID 71717778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).