N-(2-methyl-3-nitrophenyl)-3-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]propanamide

C19H24N4O5S2 — CID 46564093

IUPACN-(2-methyl-3-nitrophenyl)-3-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]propanamide
SMILESCc1ccc(S(=O)(=O)N2CCN(CCC(=O)Nc3cccc([N+](=O)[O-])c3C)CC2)s1
InChIInChI=1S/C19H24N4O5S2/c1-14-6-7-19(29-14)30(27,28)22-12-10-21(11-13-22)9-8-18(24)20-16-4-3-5-17(15(16)2)23(25)26/h3-7H,8-13H2,1-2H3,(H,20,24)
InChIKeyAMMXMXYUPCHKSH-UHFFFAOYSA-N
MW452.56 g/mol
LogP2.61
Rot. Bonds7

About N-(2-methyl-3-nitrophenyl)-3-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]propanamide

N-(2-methyl-3-nitrophenyl)-3-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]propanamide (PubChem CID 46564093) has the molecular formula C19H24N4O5S2 and a molecular weight of 452.56 g/mol. Its IUPAC name is N-(2-methyl-3-nitrophenyl)-3-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]propanamide.

Molecular Properties

Compound NameN-(2-methyl-3-nitrophenyl)-3-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]propanamide
PubChem CID46564093
Molecular FormulaC19H24N4O5S2
Molecular Weight452.56 g/mol
Exact Mass452.12
IUPAC NameN-(2-methyl-3-nitrophenyl)-3-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]propanamide
SMILESCc1ccc(S(=O)(=O)N2CCN(CCC(=O)Nc3cccc([N+](=O)[O-])c3C)CC2)s1
InChIInChI=1S/C19H24N4O5S2/c1-14-6-7-19(29-14)30(27,28)22-12-10-21(11-13-22)9-8-18(24)20-16-4-3-5-17(15(16)2)23(25)26/h3-7H,8-13H2,1-2H3,(H,20,24)
InChIKeyAMMXMXYUPCHKSH-UHFFFAOYSA-N
XLogP2.61
TPSA112.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 52.61
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

3-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-N-(2-methyl-3-nitrophenyl)propanamide
CID 38752016
3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-(2-methyl-3-nitrophenyl)propanamide
CID 46518150
3-[4-(2-fluorophenyl)piperazin-1-yl]-N-(2-methyl-3-nitrophenyl)propanamide
CID 33402077
3-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(2-methyl-3-nitrophenyl)propanamide
CID 112810324
3-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-N-(2-nitrophenyl)propanamide
CID 46518188
2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-N-(2-methyl-3-nitrophenyl)acetamide
CID 27185929
N-(2-methyl-3-nitrophenyl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 18097679
3-(2,5-dioxopyrrolidin-1-yl)-N-(2-methyl-3-nitrophenyl)propanamide
CID 29354387
3-[3-(methylamino)piperidin-1-yl]-N-(2-methyl-3-nitrophenyl)propanamide;hydrochloride
CID 119919127
(3S,4S)-1-[3-(2-methyl-3-nitroanilino)-3-oxopropyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120953906
3-(4-amino-3,3-dimethylpiperidin-1-yl)-N-(2-methyl-3-nitrophenyl)propanamide;hydrochloride
CID 120774908
3-[4-[cyclohexyl(methyl)sulfamoyl]piperazin-1-yl]-N-(2-nitrophenyl)propanamide
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Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-3-nitrophenyl)-3-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]propanamide?
The IUPAC name of N-(2-methyl-3-nitrophenyl)-3-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]propanamide (CID 46564093) is N-(2-methyl-3-nitrophenyl)-3-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]propanamide.
What is the SMILES notation for N-(2-methyl-3-nitrophenyl)-3-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]propanamide?
The canonical SMILES for N-(2-methyl-3-nitrophenyl)-3-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]propanamide is Cc1ccc(S(=O)(=O)N2CCN(CCC(=O)Nc3cccc([N+](=O)[O-])c3C)CC2)s1.
What is the InChIKey of N-(2-methyl-3-nitrophenyl)-3-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]propanamide?
The InChIKey is AMMXMXYUPCHKSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O5S2/c1-14-6-7-19(29-14)30(27,28)22-12-10-21(11-13-22)9-8-18(24)20-16-4-3-5-17(15(16)2)23(25)26/h3-7H,8-13H2,1-2H3,(H,20,24).
What are the key properties of N-(2-methyl-3-nitrophenyl)-3-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]propanamide?
N-(2-methyl-3-nitrophenyl)-3-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]propanamide has a molecular weight of 452.56 g/mol, XLogP of 2.61, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-3-nitrophenyl)-3-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]propanamide is sourced from PubChem (CID 46564093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).