N-cyclopropyl-4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-3-nitrobenzamide

C21H24N4O6S — CID 55485490

IUPACN-cyclopropyl-4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-3-nitrobenzamide
SMILESCOc1ccc(S(=O)(=O)N2CCN(c3ccc(C(=O)NC4CC4)cc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C21H24N4O6S/c1-31-17-5-7-18(8-6-17)32(29,30)24-12-10-23(11-13-24)19-9-2-15(14-20(19)25(27)28)21(26)22-16-3-4-16/h2,5-9,14,16H,3-4,10-13H2,1H3,(H,22,26)
InChIKeyLOERLFJQJJWVFS-UHFFFAOYSA-N
MW460.51 g/mol
LogP2.01
Rot. Bonds7

About N-cyclopropyl-4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-3-nitrobenzamide

N-cyclopropyl-4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-3-nitrobenzamide (PubChem CID 55485490) has the molecular formula C21H24N4O6S and a molecular weight of 460.51 g/mol. Its IUPAC name is N-cyclopropyl-4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-3-nitrobenzamide
PubChem CID55485490
Molecular FormulaC21H24N4O6S
Molecular Weight460.51 g/mol
Exact Mass460.14
IUPAC NameN-cyclopropyl-4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-3-nitrobenzamide
SMILESCOc1ccc(S(=O)(=O)N2CCN(c3ccc(C(=O)NC4CC4)cc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C21H24N4O6S/c1-31-17-5-7-18(8-6-17)32(29,30)24-12-10-23(11-13-24)19-9-2-15(14-20(19)25(27)28)21(26)22-16-3-4-16/h2,5-9,14,16H,3-4,10-13H2,1H3,(H,22,26)
InChIKeyLOERLFJQJJWVFS-UHFFFAOYSA-N
XLogP2.01
TPSA122.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 52.01
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

N-cyclopropyl-4-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-3-nitrobenzamide
CID 46559624
1-(4-chloro-2-nitrophenyl)-4-(4-methoxyphenyl)sulfonylpiperazine
CID 9111502
1-(4-fluorophenyl)sulfonyl-4-(4-methoxy-2-nitrophenyl)piperazine
CID 2981141
N-[1-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]piperidin-4-yl]benzamide
CID 24587920
N-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-4-methylsulfonylbenzamide
CID 41171707
N-cyclopentyl-3-nitro-4-piperidin-1-ylbenzamide
CID 23738990
N-cycloheptyl-3-nitro-4-piperidin-1-ylbenzamide
CID 7312159
4-[4-(benzenesulfonamido)piperidin-1-yl]-N-cyclopropyl-3-nitrobenzamide
CID 26031798
N-[1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-4-yl]benzamide
CID 24587906
N-(4-methylcyclohexyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 17404169
1-[4-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-3-nitrophenyl]ethanone
CID 26450854
1-[4-(cyclopropylcarbamoyl)-2-nitrophenyl]azetidine-3-carboxylic acid
CID 122064632

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-3-nitrobenzamide?
The IUPAC name of N-cyclopropyl-4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-3-nitrobenzamide (CID 55485490) is N-cyclopropyl-4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-3-nitrobenzamide.
What is the SMILES notation for N-cyclopropyl-4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-3-nitrobenzamide?
The canonical SMILES for N-cyclopropyl-4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-3-nitrobenzamide is COc1ccc(S(=O)(=O)N2CCN(c3ccc(C(=O)NC4CC4)cc3[N+](=O)[O-])CC2)cc1.
What is the InChIKey of N-cyclopropyl-4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-3-nitrobenzamide?
The InChIKey is LOERLFJQJJWVFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O6S/c1-31-17-5-7-18(8-6-17)32(29,30)24-12-10-23(11-13-24)19-9-2-15(14-20(19)25(27)28)21(26)22-16-3-4-16/h2,5-9,14,16H,3-4,10-13H2,1H3,(H,22,26).
What are the key properties of N-cyclopropyl-4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-3-nitrobenzamide?
N-cyclopropyl-4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-3-nitrobenzamide has a molecular weight of 460.51 g/mol, XLogP of 2.01, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-3-nitrobenzamide is sourced from PubChem (CID 55485490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).