N-(1,1-dioxothiolan-3-yl)-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide

C16H22N4O5S — CID 16824424

IUPACN-(1,1-dioxothiolan-3-yl)-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide
SMILESCN1CCN(c2ccc(C(=O)NC3CCS(=O)(=O)C3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C16H22N4O5S/c1-18-5-7-19(8-6-18)14-3-2-12(10-15(14)20(22)23)16(21)17-13-4-9-26(24,25)11-13/h2-3,10,13H,4-9,11H2,1H3,(H,17,21)
InChIKeyZWCGPCUUYRFSJY-UHFFFAOYSA-N
MW382.44 g/mol
LogP0.26
Rot. Bonds4

About N-(1,1-dioxothiolan-3-yl)-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide

N-(1,1-dioxothiolan-3-yl)-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide (PubChem CID 16824424) has the molecular formula C16H22N4O5S and a molecular weight of 382.44 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide
PubChem CID16824424
Molecular FormulaC16H22N4O5S
Molecular Weight382.44 g/mol
Exact Mass382.13
IUPAC NameN-(1,1-dioxothiolan-3-yl)-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide
SMILESCN1CCN(c2ccc(C(=O)NC3CCS(=O)(=O)C3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C16H22N4O5S/c1-18-5-7-19(8-6-18)14-3-2-12(10-15(14)20(22)23)16(21)17-13-4-9-26(24,25)11-13/h2-3,10,13H,4-9,11H2,1H3,(H,17,21)
InChIKeyZWCGPCUUYRFSJY-UHFFFAOYSA-N
XLogP0.26
TPSA112.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-(1,1-dioxothiolan-3-yl)-3-nitrobenzamide
CID 43215624
N-(1,1-dioxothiolan-3-yl)-4-hydrazinyl-3-nitrobenzamide
CID 62235008
3-chloro-N-(1,1-dioxothiolan-3-yl)-4-nitrobenzamide
CID 82781177
N-[2-(cyclopropylcarbamoyl)phenyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide
CID 26905770
N-cyclopentyl-3-nitro-4-piperidin-1-ylbenzamide
CID 23738990
4-(4-methylpiperazin-1-yl)-3-nitro-N-propan-2-ylbenzamide
CID 35869005
N-cycloheptyl-3-nitro-4-piperidin-1-ylbenzamide
CID 7312159
N-(4-methylcyclohexyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 17404169
N-(1,1-dioxothian-4-yl)-4-imidazol-1-yl-3-nitrobenzamide
CID 60512004
N-cyclopropyl-4-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-nitrobenzamide
CID 133410674
N-(1-ethylpiperidin-4-yl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 30768197
3,4-dichloro-N-(1,1-dioxothiolan-3-yl)-5-nitrobenzamide
CID 43215623

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide (CID 16824424) is N-(1,1-dioxothiolan-3-yl)-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide is CN1CCN(c2ccc(C(=O)NC3CCS(=O)(=O)C3)cc2[N+](=O)[O-])CC1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide?
The InChIKey is ZWCGPCUUYRFSJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O5S/c1-18-5-7-19(8-6-18)14-3-2-12(10-15(14)20(22)23)16(21)17-13-4-9-26(24,25)11-13/h2-3,10,13H,4-9,11H2,1H3,(H,17,21).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide?
N-(1,1-dioxothiolan-3-yl)-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide has a molecular weight of 382.44 g/mol, XLogP of 0.26, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide is sourced from PubChem (CID 16824424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).