methyl 2-[[4-(2-nitrophenyl)sulfonylpiperazine-1-carbonyl]amino]benzoate

C19H20N4O7S — CID 55536084

IUPACmethyl 2-[[4-(2-nitrophenyl)sulfonylpiperazine-1-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H20N4O7S/c1-30-18(24)14-6-2-3-7-15(14)20-19(25)21-10-12-22(13-11-21)31(28,29)17-9-5-4-8-16(17)23(26)27/h2-9H,10-13H2,1H3,(H,20,25)
InChIKeyZWTARPOAQRLYKN-UHFFFAOYSA-N
MW448.46 g/mol
LogP1.92
Rot. Bonds5

About methyl 2-[[4-(2-nitrophenyl)sulfonylpiperazine-1-carbonyl]amino]benzoate

methyl 2-[[4-(2-nitrophenyl)sulfonylpiperazine-1-carbonyl]amino]benzoate (PubChem CID 55536084) has the molecular formula C19H20N4O7S and a molecular weight of 448.46 g/mol. Its IUPAC name is methyl 2-[[4-(2-nitrophenyl)sulfonylpiperazine-1-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[4-(2-nitrophenyl)sulfonylpiperazine-1-carbonyl]amino]benzoate
PubChem CID55536084
Molecular FormulaC19H20N4O7S
Molecular Weight448.46 g/mol
Exact Mass448.11
IUPAC Namemethyl 2-[[4-(2-nitrophenyl)sulfonylpiperazine-1-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H20N4O7S/c1-30-18(24)14-6-2-3-7-15(14)20-19(25)21-10-12-22(13-11-21)31(28,29)17-9-5-4-8-16(17)23(26)27/h2-9H,10-13H2,1H3,(H,20,25)
InChIKeyZWTARPOAQRLYKN-UHFFFAOYSA-N
XLogP1.92
TPSA139.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.46
LogP ≤ 51.92
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-(3-methoxyphenyl)-4-(2-nitrophenyl)sulfonylpiperazine-1-carboxamide
CID 55517694
methyl 2-[[4-(4-chloro-2-nitrophenyl)piperazine-1-carbonyl]amino]benzoate
CID 47021025
2-(methylamino)-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 119678729
2-methyl-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylpropan-1-one
CID 43007480
methyl 2-[[2-[2-(2-nitrophenyl)sulfonylanilino]acetyl]amino]benzoate
CID 22303709
[(1S,2S)-2-methylcyclopropyl]-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 9496530
methyl 2-ethyl-4-methyl-5-[4-(2-nitrophenyl)sulfonylpiperazine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 34233740
cyclopropyl-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 26947408
methyl 2-[[2-[[2-[(2-nitrobenzoyl)amino]benzoyl]amino]benzoyl]amino]benzoate
CID 12618654
2-methylsulfanyl-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 55684629
(2-chloro-3-pyridinyl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 9496520
(2,5-dimethylphenyl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 8924609

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(2-nitrophenyl)sulfonylpiperazine-1-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-[[4-(2-nitrophenyl)sulfonylpiperazine-1-carbonyl]amino]benzoate (CID 55536084) is methyl 2-[[4-(2-nitrophenyl)sulfonylpiperazine-1-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[4-(2-nitrophenyl)sulfonylpiperazine-1-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[[4-(2-nitrophenyl)sulfonylpiperazine-1-carbonyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of methyl 2-[[4-(2-nitrophenyl)sulfonylpiperazine-1-carbonyl]amino]benzoate?
The InChIKey is ZWTARPOAQRLYKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O7S/c1-30-18(24)14-6-2-3-7-15(14)20-19(25)21-10-12-22(13-11-21)31(28,29)17-9-5-4-8-16(17)23(26)27/h2-9H,10-13H2,1H3,(H,20,25).
What are the key properties of methyl 2-[[4-(2-nitrophenyl)sulfonylpiperazine-1-carbonyl]amino]benzoate?
methyl 2-[[4-(2-nitrophenyl)sulfonylpiperazine-1-carbonyl]amino]benzoate has a molecular weight of 448.46 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(2-nitrophenyl)sulfonylpiperazine-1-carbonyl]amino]benzoate is sourced from PubChem (CID 55536084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).