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

C22H26N4O6S — CID 46559624

IUPACN-cyclopropyl-4-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-3-nitrobenzamide
SMILESCCOc1ccc(S(=O)(=O)N2CCN(c3ccc(C(=O)NC4CC4)cc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C22H26N4O6S/c1-2-32-18-6-8-19(9-7-18)33(30,31)25-13-11-24(12-14-25)20-10-3-16(15-21(20)26(28)29)22(27)23-17-4-5-17/h3,6-10,15,17H,2,4-5,11-14H2,1H3,(H,23,27)
InChIKeyFRNNWKPXRMJCAQ-UHFFFAOYSA-N
MW474.54 g/mol
LogP2.40
Rot. Bonds8

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

N-cyclopropyl-4-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-3-nitrobenzamide (PubChem CID 46559624) has the molecular formula C22H26N4O6S and a molecular weight of 474.54 g/mol. Its IUPAC name is N-cyclopropyl-4-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-3-nitrobenzamide
PubChem CID46559624
Molecular FormulaC22H26N4O6S
Molecular Weight474.54 g/mol
Exact Mass474.16
IUPAC NameN-cyclopropyl-4-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-3-nitrobenzamide
SMILESCCOc1ccc(S(=O)(=O)N2CCN(c3ccc(C(=O)NC4CC4)cc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C22H26N4O6S/c1-2-32-18-6-8-19(9-7-18)33(30,31)25-13-11-24(12-14-25)20-10-3-16(15-21(20)26(28)29)22(27)23-17-4-5-17/h3,6-10,15,17H,2,4-5,11-14H2,1H3,(H,23,27)
InChIKeyFRNNWKPXRMJCAQ-UHFFFAOYSA-N
XLogP2.40
TPSA122.09 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 ≤ 52.40
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

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CID 55485490
4-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-3-nitrobenzaldehyde
CID 9111516
N-(1-ethylpiperidin-4-yl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 30768197
N-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-4-ethoxybenzamide
CID 108560401
N-[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-4-ethoxybenzamide
CID 108560371
N-cyclopentyl-3-nitro-4-piperidin-1-ylbenzamide
CID 23738990
N-cycloheptyl-3-nitro-4-piperidin-1-ylbenzamide
CID 7312159
N-[1-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]piperidin-4-yl]benzamide
CID 24587920
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-(cyclopropylcarbamoyl)-2-nitrophenyl]azetidine-3-carboxylic acid
CID 122064632

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-3-nitrobenzamide?
The IUPAC name of N-cyclopropyl-4-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-3-nitrobenzamide (CID 46559624) is N-cyclopropyl-4-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-3-nitrobenzamide.
What is the SMILES notation for N-cyclopropyl-4-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-3-nitrobenzamide?
The canonical SMILES for N-cyclopropyl-4-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-3-nitrobenzamide is CCOc1ccc(S(=O)(=O)N2CCN(c3ccc(C(=O)NC4CC4)cc3[N+](=O)[O-])CC2)cc1.
What is the InChIKey of N-cyclopropyl-4-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-3-nitrobenzamide?
The InChIKey is FRNNWKPXRMJCAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O6S/c1-2-32-18-6-8-19(9-7-18)33(30,31)25-13-11-24(12-14-25)20-10-3-16(15-21(20)26(28)29)22(27)23-17-4-5-17/h3,6-10,15,17H,2,4-5,11-14H2,1H3,(H,23,27).
What are the key properties of N-cyclopropyl-4-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-3-nitrobenzamide?
N-cyclopropyl-4-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-3-nitrobenzamide has a molecular weight of 474.54 g/mol, XLogP of 2.40, 8 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-ethoxyphenyl)sulfonylpiperazin-1-yl]-3-nitrobenzamide is sourced from PubChem (CID 46559624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).