N-(3-methoxyphenyl)-4-(2-nitrophenyl)sulfonylpiperazine-1-carboxamide

C18H20N4O6S — CID 55517694

IUPACN-(3-methoxyphenyl)-4-(2-nitrophenyl)sulfonylpiperazine-1-carboxamide
SMILESCOc1cccc(NC(=O)N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)c1
InChIInChI=1S/C18H20N4O6S/c1-28-15-6-4-5-14(13-15)19-18(23)20-9-11-21(12-10-20)29(26,27)17-8-3-2-7-16(17)22(24)25/h2-8,13H,9-12H2,1H3,(H,19,23)
InChIKeyBGDQWRRJQAECLV-UHFFFAOYSA-N
MW420.45 g/mol
LogP2.14
Rot. Bonds5

About N-(3-methoxyphenyl)-4-(2-nitrophenyl)sulfonylpiperazine-1-carboxamide

N-(3-methoxyphenyl)-4-(2-nitrophenyl)sulfonylpiperazine-1-carboxamide (PubChem CID 55517694) has the molecular formula C18H20N4O6S and a molecular weight of 420.45 g/mol. Its IUPAC name is N-(3-methoxyphenyl)-4-(2-nitrophenyl)sulfonylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-(3-methoxyphenyl)-4-(2-nitrophenyl)sulfonylpiperazine-1-carboxamide
PubChem CID55517694
Molecular FormulaC18H20N4O6S
Molecular Weight420.45 g/mol
Exact Mass420.11
IUPAC NameN-(3-methoxyphenyl)-4-(2-nitrophenyl)sulfonylpiperazine-1-carboxamide
SMILESCOc1cccc(NC(=O)N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)c1
InChIInChI=1S/C18H20N4O6S/c1-28-15-6-4-5-14(13-15)19-18(23)20-9-11-21(12-10-20)29(26,27)17-8-3-2-7-16(17)22(24)25/h2-8,13H,9-12H2,1H3,(H,19,23)
InChIKeyBGDQWRRJQAECLV-UHFFFAOYSA-N
XLogP2.14
TPSA122.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(benzenesulfonyl)-N-(3-methoxyphenyl)piperazine-1-carboxamide
CID 51515803
N-(3-methoxyphenyl)-4-sulfamoylpiperazine-1-carboxamide
CID 61321561
methyl 2-[[4-(2-nitrophenyl)sulfonylpiperazine-1-carbonyl]amino]benzoate
CID 55536084
4-(4-methoxyphenyl)sulfonyl-N-phenylpiperazine-1-carboxamide
CID 110637834
4-tert-butyl-N-(3-methoxyphenyl)piperazine-1-carboxamide
CID 113110333
N-(3-methoxyphenyl)-4-phenylpiperazine-1-carboxamide
CID 6469276
2-(methylamino)-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 119678729
[(1S,2S)-2-methylcyclopropyl]-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 9496530
4-(2,4-dimethylphenyl)sulfonyl-N-(3-methoxyphenyl)piperazine-1-carbothioamide
CID 8659772
[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 26419260
1-[3-methyl-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-1-oxobutan-2-yl]-3-phenylurea
CID 55341524
cyclopropyl-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 26947408

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxyphenyl)-4-(2-nitrophenyl)sulfonylpiperazine-1-carboxamide?
The IUPAC name of N-(3-methoxyphenyl)-4-(2-nitrophenyl)sulfonylpiperazine-1-carboxamide (CID 55517694) is N-(3-methoxyphenyl)-4-(2-nitrophenyl)sulfonylpiperazine-1-carboxamide.
What is the SMILES notation for N-(3-methoxyphenyl)-4-(2-nitrophenyl)sulfonylpiperazine-1-carboxamide?
The canonical SMILES for N-(3-methoxyphenyl)-4-(2-nitrophenyl)sulfonylpiperazine-1-carboxamide is COc1cccc(NC(=O)N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)c1.
What is the InChIKey of N-(3-methoxyphenyl)-4-(2-nitrophenyl)sulfonylpiperazine-1-carboxamide?
The InChIKey is BGDQWRRJQAECLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O6S/c1-28-15-6-4-5-14(13-15)19-18(23)20-9-11-21(12-10-20)29(26,27)17-8-3-2-7-16(17)22(24)25/h2-8,13H,9-12H2,1H3,(H,19,23).
What are the key properties of N-(3-methoxyphenyl)-4-(2-nitrophenyl)sulfonylpiperazine-1-carboxamide?
N-(3-methoxyphenyl)-4-(2-nitrophenyl)sulfonylpiperazine-1-carboxamide has a molecular weight of 420.45 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxyphenyl)-4-(2-nitrophenyl)sulfonylpiperazine-1-carboxamide is sourced from PubChem (CID 55517694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).