9-ethyl-3-[[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methyl]carbazole;oxalic acid

C27H28N4O8S — CID 90483306

IUPAC9-ethyl-3-[[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methyl]carbazole;oxalic acid
SMILESCCn1c2ccccc2c2cc(CN3CCN(S(=O)(=O)c4ccccc4[N+](=O)[O-])CC3)ccc21.O=C(O)C(=O)O
InChIInChI=1S/C25H26N4O4S.C2H2O4/c1-2-28-22-8-4-3-7-20(22)21-17-19(11-12-23(21)28)18-26-13-15-27(16-14-26)34(32,33)25-10-6-5-9-24(25)29(30)31;3-1(4)2(5)6/h3-12,17H,2,13-16,18H2,1H3;(H,3,4)(H,5,6)
InChIKeySKUJKPGAKNPDKF-UHFFFAOYSA-N
MW568.61 g/mol
LogP3.38
Rot. Bonds6

About 9-ethyl-3-[[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methyl]carbazole;oxalic acid

9-ethyl-3-[[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methyl]carbazole;oxalic acid (PubChem CID 90483306) has the molecular formula C27H28N4O8S and a molecular weight of 568.61 g/mol. Its IUPAC name is 9-ethyl-3-[[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methyl]carbazole;oxalic acid.

Molecular Properties

Compound Name9-ethyl-3-[[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methyl]carbazole;oxalic acid
PubChem CID90483306
Molecular FormulaC27H28N4O8S
Molecular Weight568.61 g/mol
Exact Mass568.16
IUPAC Name9-ethyl-3-[[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methyl]carbazole;oxalic acid
SMILESCCn1c2ccccc2c2cc(CN3CCN(S(=O)(=O)c4ccccc4[N+](=O)[O-])CC3)ccc21.O=C(O)C(=O)O
InChIInChI=1S/C25H26N4O4S.C2H2O4/c1-2-28-22-8-4-3-7-20(22)21-17-19(11-12-23(21)28)18-26-13-15-27(16-14-26)34(32,33)25-10-6-5-9-24(25)29(30)31;3-1(4)2(5)6/h3-12,17H,2,13-16,18H2,1H3;(H,3,4)(H,5,6)
InChIKeySKUJKPGAKNPDKF-UHFFFAOYSA-N
XLogP3.38
TPSA163.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.61
LogP ≤ 53.38
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

9-ethyl-3-[[4-(naphthalen-2-ylmethyl)piperazin-1-yl]methyl]carbazole;oxalic acid
CID 17366921
3-[[4-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperazin-1-yl]methyl]-9-ethylcarbazole
CID 2162914
1-[(2-methoxyphenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazine;oxalic acid
CID 2901744
1-(2-nitrophenyl)sulfonyl-4-propylsulfonylpiperazine;oxalic acid
CID 171154767
4-[[4-[(9-ethylcarbazol-3-yl)methyl]piperazin-1-yl]methyl]-2,6-dimethoxyphenol;oxalic acid
CID 17366841
1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazine
CID 2901057
1-[(2,3-dimethoxyphenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazine;oxalic acid
CID 90483389
3-[[4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-9-ethylcarbazole;oxalic acid
CID 2874389
1-(2-nitrophenyl)sulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid
CID 2901227
9-ethyl-3-[(4-phenylpiperazin-1-yl)methyl]carbazole
CID 2058524
1-benzyl-4-(4-methyl-2-nitrophenyl)sulfonylpiperazine
CID 162385737
2-methyl-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylpropan-1-one
CID 43007480

Frequently Asked Questions

What is the IUPAC name of 9-ethyl-3-[[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methyl]carbazole;oxalic acid?
The IUPAC name of 9-ethyl-3-[[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methyl]carbazole;oxalic acid (CID 90483306) is 9-ethyl-3-[[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methyl]carbazole;oxalic acid.
What is the SMILES notation for 9-ethyl-3-[[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methyl]carbazole;oxalic acid?
The canonical SMILES for 9-ethyl-3-[[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methyl]carbazole;oxalic acid is CCn1c2ccccc2c2cc(CN3CCN(S(=O)(=O)c4ccccc4[N+](=O)[O-])CC3)ccc21.O=C(O)C(=O)O.
What is the InChIKey of 9-ethyl-3-[[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methyl]carbazole;oxalic acid?
The InChIKey is SKUJKPGAKNPDKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4S.C2H2O4/c1-2-28-22-8-4-3-7-20(22)21-17-19(11-12-23(21)28)18-26-13-15-27(16-14-26)34(32,33)25-10-6-5-9-24(25)29(30)31;3-1(4)2(5)6/h3-12,17H,2,13-16,18H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 9-ethyl-3-[[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methyl]carbazole;oxalic acid?
9-ethyl-3-[[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methyl]carbazole;oxalic acid has a molecular weight of 568.61 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethyl-3-[[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methyl]carbazole;oxalic acid is sourced from PubChem (CID 90483306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).