[(2R,4S)-4-hydroxy-1-(4-nitrophenyl)sulfonylpyrrolidin-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone

C22H26N4O7S — CID 40786217

IUPAC[(2R,4S)-4-hydroxy-1-(4-nitrophenyl)sulfonylpyrrolidin-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(N2CCN(C(=O)[C@H]3C[C@H](O)CN3S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIInChI=1S/C22H26N4O7S/c1-33-19-6-2-16(3-7-19)23-10-12-24(13-11-23)22(28)21-14-18(27)15-25(21)34(31,32)20-8-4-17(5-9-20)26(29)30/h2-9,18,21,27H,10-15H2,1H3/t18-,21+/m0/s1
InChIKeyWAXQLIVNBODIIL-GHTZIAJQSA-N
MW490.54 g/mol
LogP1.08
Rot. Bonds6

About [(2R,4S)-4-hydroxy-1-(4-nitrophenyl)sulfonylpyrrolidin-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone

[(2R,4S)-4-hydroxy-1-(4-nitrophenyl)sulfonylpyrrolidin-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone (PubChem CID 40786217) has the molecular formula C22H26N4O7S and a molecular weight of 490.54 g/mol. Its IUPAC name is [(2R,4S)-4-hydroxy-1-(4-nitrophenyl)sulfonylpyrrolidin-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(2R,4S)-4-hydroxy-1-(4-nitrophenyl)sulfonylpyrrolidin-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
PubChem CID40786217
Molecular FormulaC22H26N4O7S
Molecular Weight490.54 g/mol
Exact Mass490.15
IUPAC Name[(2R,4S)-4-hydroxy-1-(4-nitrophenyl)sulfonylpyrrolidin-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(N2CCN(C(=O)[C@H]3C[C@H](O)CN3S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIInChI=1S/C22H26N4O7S/c1-33-19-6-2-16(3-7-19)23-10-12-24(13-11-23)22(28)21-14-18(27)15-25(21)34(31,32)20-8-4-17(5-9-20)26(29)30/h2-9,18,21,27H,10-15H2,1H3/t18-,21+/m0/s1
InChIKeyWAXQLIVNBODIIL-GHTZIAJQSA-N
XLogP1.08
TPSA133.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.54
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (2R)-4-hydroxy-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxylate
CID 54043412
[4-(4-methoxyphenyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 806461
2-(4-methoxyphenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 2839448
[4-(4-methoxyphenyl)piperazin-1-yl]-[(3R)-1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]methanone
CID 41302540
1-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3-(4-nitrophenyl)sulfonylbenzimidazol-2-one
CID 42792998
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 2452057
[4-(4-methoxyphenyl)piperazin-1-yl]-[(3S)-1-(5-nitro-2-pyridinyl)piperidin-3-yl]methanone
CID 29105052
methyl 4-(4-nitrophenyl)piperazine-1-carboxylate
CID 2838036
(2S)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2-(4-nitrophenoxy)propan-1-one
CID 42561110
(5R)-1-(benzenesulfonyl)-5-[4-(4-methoxyphenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 92751803
1-(3-methoxyphenyl)-4-(4-nitrophenyl)sulfonylpiperazine
CID 7765612
(1-methylsulfonylpiperidin-2-yl)-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 24583608

Frequently Asked Questions

What is the IUPAC name of [(2R,4S)-4-hydroxy-1-(4-nitrophenyl)sulfonylpyrrolidin-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The IUPAC name of [(2R,4S)-4-hydroxy-1-(4-nitrophenyl)sulfonylpyrrolidin-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone (CID 40786217) is [(2R,4S)-4-hydroxy-1-(4-nitrophenyl)sulfonylpyrrolidin-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [(2R,4S)-4-hydroxy-1-(4-nitrophenyl)sulfonylpyrrolidin-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [(2R,4S)-4-hydroxy-1-(4-nitrophenyl)sulfonylpyrrolidin-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone is COc1ccc(N2CCN(C(=O)[C@H]3C[C@H](O)CN3S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)cc1.
What is the InChIKey of [(2R,4S)-4-hydroxy-1-(4-nitrophenyl)sulfonylpyrrolidin-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The InChIKey is WAXQLIVNBODIIL-GHTZIAJQSA-N. The full InChI is InChI=1S/C22H26N4O7S/c1-33-19-6-2-16(3-7-19)23-10-12-24(13-11-23)22(28)21-14-18(27)15-25(21)34(31,32)20-8-4-17(5-9-20)26(29)30/h2-9,18,21,27H,10-15H2,1H3/t18-,21+/m0/s1.
What are the key properties of [(2R,4S)-4-hydroxy-1-(4-nitrophenyl)sulfonylpyrrolidin-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
[(2R,4S)-4-hydroxy-1-(4-nitrophenyl)sulfonylpyrrolidin-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone has a molecular weight of 490.54 g/mol, XLogP of 1.08, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S)-4-hydroxy-1-(4-nitrophenyl)sulfonylpyrrolidin-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 40786217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).