1-(2-nitrophenyl)sulfonyl-4-(1-propylpiperidin-4-yl)piperazine;oxalic acid

C20H30N4O8S — CID 2902712

IUPAC1-(2-nitrophenyl)sulfonyl-4-(1-propylpiperidin-4-yl)piperazine;oxalic acid
SMILESCCCN1CCC(N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C18H28N4O4S.C2H2O4/c1-2-9-19-10-7-16(8-11-19)20-12-14-21(15-13-20)27(25,26)18-6-4-3-5-17(18)22(23)24;3-1(4)2(5)6/h3-6,16H,2,7-15H2,1H3;(H,3,4)(H,5,6)
InChIKeyLDKOUWUXTSSPHZ-UHFFFAOYSA-N
MW486.55 g/mol
LogP0.93
Rot. Bonds6

About 1-(2-nitrophenyl)sulfonyl-4-(1-propylpiperidin-4-yl)piperazine;oxalic acid

1-(2-nitrophenyl)sulfonyl-4-(1-propylpiperidin-4-yl)piperazine;oxalic acid (PubChem CID 2902712) has the molecular formula C20H30N4O8S and a molecular weight of 486.55 g/mol. Its IUPAC name is 1-(2-nitrophenyl)sulfonyl-4-(1-propylpiperidin-4-yl)piperazine;oxalic acid.

Molecular Properties

Compound Name1-(2-nitrophenyl)sulfonyl-4-(1-propylpiperidin-4-yl)piperazine;oxalic acid
PubChem CID2902712
Molecular FormulaC20H30N4O8S
Molecular Weight486.55 g/mol
Exact Mass486.18
IUPAC Name1-(2-nitrophenyl)sulfonyl-4-(1-propylpiperidin-4-yl)piperazine;oxalic acid
SMILESCCCN1CCC(N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C18H28N4O4S.C2H2O4/c1-2-9-19-10-7-16(8-11-19)20-12-14-21(15-13-20)27(25,26)18-6-4-3-5-17(18)22(23)24;3-1(4)2(5)6/h3-6,16H,2,7-15H2,1H3;(H,3,4)(H,5,6)
InChIKeyLDKOUWUXTSSPHZ-UHFFFAOYSA-N
XLogP0.93
TPSA161.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.55
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-nitrophenyl)sulfonyl-4-propylsulfonylpiperazine;oxalic acid
CID 171154767
methyl 4-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]cyclohexane-1-carboxylate
CID 69299969
1-(4-methoxyphenyl)sulfonyl-4-(1-propylpiperidin-4-yl)piperazine;oxalic acid
CID 90483664
2-nitro-N-(1-propylpiperidin-4-yl)benzenesulfonamide
CID 22772629
1-[2-(2,5-dimethylpyrrol-1-yl)ethyl]-4-(2-nitrophenyl)sulfonylpiperazine
CID 2376038
1-[(2-methoxyphenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazine;oxalic acid
CID 2901744
cyclopropyl-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 26947408
2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-N-pentylacetamide
CID 8687826
1-(2-nitrophenyl)sulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid
CID 2901227
1-(2-bicyclo[2.2.1]heptanyl)-4-(2-nitrophenyl)sulfonylpiperazine
CID 2902607
1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-(2-nitrophenyl)sulfonylpiperazine
CID 6359787
[(1S,2S)-2-methylcyclopropyl]-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 9496530

Frequently Asked Questions

What is the IUPAC name of 1-(2-nitrophenyl)sulfonyl-4-(1-propylpiperidin-4-yl)piperazine;oxalic acid?
The IUPAC name of 1-(2-nitrophenyl)sulfonyl-4-(1-propylpiperidin-4-yl)piperazine;oxalic acid (CID 2902712) is 1-(2-nitrophenyl)sulfonyl-4-(1-propylpiperidin-4-yl)piperazine;oxalic acid.
What is the SMILES notation for 1-(2-nitrophenyl)sulfonyl-4-(1-propylpiperidin-4-yl)piperazine;oxalic acid?
The canonical SMILES for 1-(2-nitrophenyl)sulfonyl-4-(1-propylpiperidin-4-yl)piperazine;oxalic acid is CCCN1CCC(N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-(2-nitrophenyl)sulfonyl-4-(1-propylpiperidin-4-yl)piperazine;oxalic acid?
The InChIKey is LDKOUWUXTSSPHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O4S.C2H2O4/c1-2-9-19-10-7-16(8-11-19)20-12-14-21(15-13-20)27(25,26)18-6-4-3-5-17(18)22(23)24;3-1(4)2(5)6/h3-6,16H,2,7-15H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-(2-nitrophenyl)sulfonyl-4-(1-propylpiperidin-4-yl)piperazine;oxalic acid?
1-(2-nitrophenyl)sulfonyl-4-(1-propylpiperidin-4-yl)piperazine;oxalic acid has a molecular weight of 486.55 g/mol, XLogP of 0.93, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-nitrophenyl)sulfonyl-4-(1-propylpiperidin-4-yl)piperazine;oxalic acid is sourced from PubChem (CID 2902712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).