4-methylsulfonyl-3-nitro-N-[4-oxo-4-(4-phenylpiperazin-1-yl)butyl]benzamide

C22H26N4O6S — CID 71719591

IUPAC4-methylsulfonyl-3-nitro-N-[4-oxo-4-(4-phenylpiperazin-1-yl)butyl]benzamide
SMILESCS(=O)(=O)c1ccc(C(=O)NCCCC(=O)N2CCN(c3ccccc3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H26N4O6S/c1-33(31,32)20-10-9-17(16-19(20)26(29)30)22(28)23-11-5-8-21(27)25-14-12-24(13-15-25)18-6-3-2-4-7-18/h2-4,6-7,9-10,16H,5,8,11-15H2,1H3,(H,23,28)
InChIKeyIMVZEVWFOGONSN-UHFFFAOYSA-N
MW474.54 g/mol
LogP1.86
Rot. Bonds8

About 4-methylsulfonyl-3-nitro-N-[4-oxo-4-(4-phenylpiperazin-1-yl)butyl]benzamide

4-methylsulfonyl-3-nitro-N-[4-oxo-4-(4-phenylpiperazin-1-yl)butyl]benzamide (PubChem CID 71719591) has the molecular formula C22H26N4O6S and a molecular weight of 474.54 g/mol. Its IUPAC name is 4-methylsulfonyl-3-nitro-N-[4-oxo-4-(4-phenylpiperazin-1-yl)butyl]benzamide.

Molecular Properties

Compound Name4-methylsulfonyl-3-nitro-N-[4-oxo-4-(4-phenylpiperazin-1-yl)butyl]benzamide
PubChem CID71719591
Molecular FormulaC22H26N4O6S
Molecular Weight474.54 g/mol
Exact Mass474.16
IUPAC Name4-methylsulfonyl-3-nitro-N-[4-oxo-4-(4-phenylpiperazin-1-yl)butyl]benzamide
SMILESCS(=O)(=O)c1ccc(C(=O)NCCCC(=O)N2CCN(c3ccccc3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H26N4O6S/c1-33(31,32)20-10-9-17(16-19(20)26(29)30)22(28)23-11-5-8-21(27)25-14-12-24(13-15-25)18-6-3-2-4-7-18/h2-4,6-7,9-10,16H,5,8,11-15H2,1H3,(H,23,28)
InChIKeyIMVZEVWFOGONSN-UHFFFAOYSA-N
XLogP1.86
TPSA129.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

4-methylsulfonyl-3-nitro-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzamide
CID 71718986
N-[3-(1,3-dihydroisoindol-2-yl)-3-oxopropyl]-4-methylsulfonyl-3-nitrobenzamide
CID 71720188
4-(4-acetylpiperazin-1-yl)-3-nitro-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide
CID 55638705
N-[4-[4-(2-nitrophenyl)piperazin-1-yl]-4-oxobutyl]benzamide
CID 31235669
N-methyl-N-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]-4-methylsulfonyl-3-nitrobenzamide
CID 71717778
4-ethoxy-3-methyl-N-[4-oxo-4-(4-phenylpiperazin-1-yl)butyl]benzamide
CID 86938558
N-[3-[4-(4-nitrophenyl)piperazin-1-yl]-3-oxopropyl]naphthalene-2-carboxamide
CID 31886454
2,2-dimethyl-N-[4-[4-(2-nitrophenyl)piperazin-1-yl]-4-oxobutyl]propanamide
CID 38632796
3-methoxy-N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]benzamide
CID 17226023
1,6-bis(4-phenylpiperazin-1-yl)hexane-1,6-dione
CID 2933488
N-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-N-methyl-4-methylsulfonyl-3-nitrobenzamide
CID 71719600
[4-(2-chlorophenyl)sulfonyl-3-nitrophenyl]-(4-phenylpiperazin-1-yl)methanone
CID 4068054

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-3-nitro-N-[4-oxo-4-(4-phenylpiperazin-1-yl)butyl]benzamide?
The IUPAC name of 4-methylsulfonyl-3-nitro-N-[4-oxo-4-(4-phenylpiperazin-1-yl)butyl]benzamide (CID 71719591) is 4-methylsulfonyl-3-nitro-N-[4-oxo-4-(4-phenylpiperazin-1-yl)butyl]benzamide.
What is the SMILES notation for 4-methylsulfonyl-3-nitro-N-[4-oxo-4-(4-phenylpiperazin-1-yl)butyl]benzamide?
The canonical SMILES for 4-methylsulfonyl-3-nitro-N-[4-oxo-4-(4-phenylpiperazin-1-yl)butyl]benzamide is CS(=O)(=O)c1ccc(C(=O)NCCCC(=O)N2CCN(c3ccccc3)CC2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methylsulfonyl-3-nitro-N-[4-oxo-4-(4-phenylpiperazin-1-yl)butyl]benzamide?
The InChIKey is IMVZEVWFOGONSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O6S/c1-33(31,32)20-10-9-17(16-19(20)26(29)30)22(28)23-11-5-8-21(27)25-14-12-24(13-15-25)18-6-3-2-4-7-18/h2-4,6-7,9-10,16H,5,8,11-15H2,1H3,(H,23,28).
What are the key properties of 4-methylsulfonyl-3-nitro-N-[4-oxo-4-(4-phenylpiperazin-1-yl)butyl]benzamide?
4-methylsulfonyl-3-nitro-N-[4-oxo-4-(4-phenylpiperazin-1-yl)butyl]benzamide has a molecular weight of 474.54 g/mol, XLogP of 1.86, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-3-nitro-N-[4-oxo-4-(4-phenylpiperazin-1-yl)butyl]benzamide is sourced from PubChem (CID 71719591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).