methyl 2-ethyl-4-methyl-5-[4-(2-nitrophenyl)sulfonylpiperazine-1-carbonyl]-1H-pyrrole-3-carboxylate

C20H24N4O7S — CID 34233740

IUPACmethyl 2-ethyl-4-methyl-5-[4-(2-nitrophenyl)sulfonylpiperazine-1-carbonyl]-1H-pyrrole-3-carboxylate
SMILESCCc1[nH]c(C(=O)N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)c(C)c1C(=O)OC
InChIInChI=1S/C20H24N4O7S/c1-4-14-17(20(26)31-3)13(2)18(21-14)19(25)22-9-11-23(12-10-22)32(29,30)16-8-6-5-7-15(16)24(27)28/h5-8,21H,4,9-12H2,1-3H3
InChIKeyOORTUAPUACKCPC-UHFFFAOYSA-N
MW464.50 g/mol
LogP1.73
Rot. Bonds6

About methyl 2-ethyl-4-methyl-5-[4-(2-nitrophenyl)sulfonylpiperazine-1-carbonyl]-1H-pyrrole-3-carboxylate

methyl 2-ethyl-4-methyl-5-[4-(2-nitrophenyl)sulfonylpiperazine-1-carbonyl]-1H-pyrrole-3-carboxylate (PubChem CID 34233740) has the molecular formula C20H24N4O7S and a molecular weight of 464.50 g/mol. Its IUPAC name is methyl 2-ethyl-4-methyl-5-[4-(2-nitrophenyl)sulfonylpiperazine-1-carbonyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-ethyl-4-methyl-5-[4-(2-nitrophenyl)sulfonylpiperazine-1-carbonyl]-1H-pyrrole-3-carboxylate
PubChem CID34233740
Molecular FormulaC20H24N4O7S
Molecular Weight464.50 g/mol
Exact Mass464.14
IUPAC Namemethyl 2-ethyl-4-methyl-5-[4-(2-nitrophenyl)sulfonylpiperazine-1-carbonyl]-1H-pyrrole-3-carboxylate
SMILESCCc1[nH]c(C(=O)N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)c(C)c1C(=O)OC
InChIInChI=1S/C20H24N4O7S/c1-4-14-17(20(26)31-3)13(2)18(21-14)19(25)22-9-11-23(12-10-22)32(29,30)16-8-6-5-7-15(16)24(27)28/h5-8,21H,4,9-12H2,1-3H3
InChIKeyOORTUAPUACKCPC-UHFFFAOYSA-N
XLogP1.73
TPSA142.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.50
LogP ≤ 51.73
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

2-(methylamino)-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 119678729
methyl 2-[[4-(2-nitrophenyl)sulfonylpiperazine-1-carbonyl]amino]benzoate
CID 55536084
(5-methylfuran-2-yl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 2551564
(2,5-dimethylphenyl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 8924609
[(1S,2S)-2-methylcyclopropyl]-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 9496530
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 4842000
2-methyl-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylpropan-1-one
CID 43007480
methyl 2,4-dimethyl-5-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)-1H-pyrrole-3-carboxylate
CID 4788294
[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-(4-propan-2-ylsulfonylphenyl)methanone
CID 55755643
cyclopropyl-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 26947408
1-(2-nitrophenyl)sulfonyl-4-propylsulfonylpiperazine;oxalic acid
CID 171154767
(2-chloro-4,5-difluorophenyl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 42993433

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethyl-4-methyl-5-[4-(2-nitrophenyl)sulfonylpiperazine-1-carbonyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 2-ethyl-4-methyl-5-[4-(2-nitrophenyl)sulfonylpiperazine-1-carbonyl]-1H-pyrrole-3-carboxylate (CID 34233740) is methyl 2-ethyl-4-methyl-5-[4-(2-nitrophenyl)sulfonylpiperazine-1-carbonyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 2-ethyl-4-methyl-5-[4-(2-nitrophenyl)sulfonylpiperazine-1-carbonyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 2-ethyl-4-methyl-5-[4-(2-nitrophenyl)sulfonylpiperazine-1-carbonyl]-1H-pyrrole-3-carboxylate is CCc1[nH]c(C(=O)N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)c(C)c1C(=O)OC.
What is the InChIKey of methyl 2-ethyl-4-methyl-5-[4-(2-nitrophenyl)sulfonylpiperazine-1-carbonyl]-1H-pyrrole-3-carboxylate?
The InChIKey is OORTUAPUACKCPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O7S/c1-4-14-17(20(26)31-3)13(2)18(21-14)19(25)22-9-11-23(12-10-22)32(29,30)16-8-6-5-7-15(16)24(27)28/h5-8,21H,4,9-12H2,1-3H3.
What are the key properties of methyl 2-ethyl-4-methyl-5-[4-(2-nitrophenyl)sulfonylpiperazine-1-carbonyl]-1H-pyrrole-3-carboxylate?
methyl 2-ethyl-4-methyl-5-[4-(2-nitrophenyl)sulfonylpiperazine-1-carbonyl]-1H-pyrrole-3-carboxylate has a molecular weight of 464.50 g/mol, XLogP of 1.73, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-4-methyl-5-[4-(2-nitrophenyl)sulfonylpiperazine-1-carbonyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 34233740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).