1-[(2-chlorophenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine;oxalic acid

C19H20ClN3O8S — CID 90483801

IUPAC1-[(2-chlorophenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine;oxalic acid
SMILESO=C(O)C(=O)O.O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(Cc3ccccc3Cl)CC2)cc1
InChIInChI=1S/C17H18ClN3O4S.C2H2O4/c18-17-4-2-1-3-14(17)13-19-9-11-20(12-10-19)26(24,25)16-7-5-15(6-8-16)21(22)23;3-1(4)2(5)6/h1-8H,9-13H2;(H,3,4)(H,5,6)
InChIKeyGBQNCJRVKOVDDV-UHFFFAOYSA-N
MW485.90 g/mol
LogP1.91
Rot. Bonds5

About 1-[(2-chlorophenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine;oxalic acid

1-[(2-chlorophenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine;oxalic acid (PubChem CID 90483801) has the molecular formula C19H20ClN3O8S and a molecular weight of 485.90 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine;oxalic acid.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine;oxalic acid
PubChem CID90483801
Molecular FormulaC19H20ClN3O8S
Molecular Weight485.90 g/mol
Exact Mass485.07
IUPAC Name1-[(2-chlorophenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine;oxalic acid
SMILESO=C(O)C(=O)O.O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(Cc3ccccc3Cl)CC2)cc1
InChIInChI=1S/C17H18ClN3O4S.C2H2O4/c18-17-4-2-1-3-14(17)13-19-9-11-20(12-10-19)26(24,25)16-7-5-15(6-8-16)21(22)23;3-1(4)2(5)6/h1-8H,9-13H2;(H,3,4)(H,5,6)
InChIKeyGBQNCJRVKOVDDV-UHFFFAOYSA-N
XLogP1.91
TPSA158.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.90
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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

1-[(2-chlorophenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazine;oxalic acid
CID 126477381
1-(4-chlorophenyl)sulfonyl-4-[(2-fluorophenyl)methyl]piperazine;oxalic acid
CID 17366247
[4-[(2-bromophenyl)methyl]piperazin-1-yl]-[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]methanone
CID 19333622
1-[(3-chlorophenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine
CID 1343020
[4-(benzenesulfonyl)piperazin-1-yl]-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methanone
CID 45017329
8-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]quinoline
CID 31864845
1-(4-chloro-3-methylphenyl)sulfonyl-4-[(2-chlorophenyl)methyl]piperazine
CID 113074122
1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine
CID 25353557
1-[(4-tert-butylphenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine
CID 17349688
(E)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-1-(4-nitrophenyl)methanimine
CID 7387962
N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-1-(4-nitrophenyl)methanimine
CID 1110806
1-naphthalen-2-ylsulfonyl-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid
CID 2901433

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine;oxalic acid?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine;oxalic acid (CID 90483801) is 1-[(2-chlorophenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine;oxalic acid.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine;oxalic acid?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine;oxalic acid is O=C(O)C(=O)O.O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(Cc3ccccc3Cl)CC2)cc1.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine;oxalic acid?
The InChIKey is GBQNCJRVKOVDDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O4S.C2H2O4/c18-17-4-2-1-3-14(17)13-19-9-11-20(12-10-19)26(24,25)16-7-5-15(6-8-16)21(22)23;3-1(4)2(5)6/h1-8H,9-13H2;(H,3,4)(H,5,6).
What are the key properties of 1-[(2-chlorophenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine;oxalic acid?
1-[(2-chlorophenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine;oxalic acid has a molecular weight of 485.90 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine;oxalic acid is sourced from PubChem (CID 90483801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).