4-(4-benzyl-4-methoxypiperidin-1-yl)-N'-(4-fluoro-3-nitrophenyl)sulfonylbenzenecarboximidamide

C26H27FN4O5S — CID 87098857

IUPAC4-(4-benzyl-4-methoxypiperidin-1-yl)-N'-(4-fluoro-3-nitrophenyl)sulfonylbenzenecarboximidamide
SMILESCOC1(Cc2ccccc2)CCN(c2ccc(/C(N)=N/S(=O)(=O)c3ccc(F)c([N+](=O)[O-])c3)cc2)CC1
InChIInChI=1S/C26H27FN4O5S/c1-36-26(18-19-5-3-2-4-6-19)13-15-30(16-14-26)21-9-7-20(8-10-21)25(28)29-37(34,35)22-11-12-23(27)24(17-22)31(32)33/h2-12,17H,13-16,18H2,1H3,(H2,28,29)
InChIKeyKWQPXXWUEBWLKV-UHFFFAOYSA-N
MW526.59 g/mol
LogP4.06
Rot. Bonds8

About 4-(4-benzyl-4-methoxypiperidin-1-yl)-N'-(4-fluoro-3-nitrophenyl)sulfonylbenzenecarboximidamide

4-(4-benzyl-4-methoxypiperidin-1-yl)-N'-(4-fluoro-3-nitrophenyl)sulfonylbenzenecarboximidamide (PubChem CID 87098857) has the molecular formula C26H27FN4O5S and a molecular weight of 526.59 g/mol. Its IUPAC name is 4-(4-benzyl-4-methoxypiperidin-1-yl)-N'-(4-fluoro-3-nitrophenyl)sulfonylbenzenecarboximidamide.

Molecular Properties

Compound Name4-(4-benzyl-4-methoxypiperidin-1-yl)-N'-(4-fluoro-3-nitrophenyl)sulfonylbenzenecarboximidamide
PubChem CID87098857
Molecular FormulaC26H27FN4O5S
Molecular Weight526.59 g/mol
Exact Mass526.17
IUPAC Name4-(4-benzyl-4-methoxypiperidin-1-yl)-N'-(4-fluoro-3-nitrophenyl)sulfonylbenzenecarboximidamide
SMILESCOC1(Cc2ccccc2)CCN(c2ccc(/C(N)=N/S(=O)(=O)c3ccc(F)c([N+](=O)[O-])c3)cc2)CC1
InChIInChI=1S/C26H27FN4O5S/c1-36-26(18-19-5-3-2-4-6-19)13-15-30(16-14-26)21-9-7-20(8-10-21)25(28)29-37(34,35)22-11-12-23(27)24(17-22)31(32)33/h2-12,17H,13-16,18H2,1H3,(H2,28,29)
InChIKeyKWQPXXWUEBWLKV-UHFFFAOYSA-N
XLogP4.06
TPSA128.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.59
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-benzyl-4-methoxypiperidin-1-yl)-N'-(4-fluoro-3-nitrophenyl)sulfonylbenzenecarboximidamide?
The IUPAC name of 4-(4-benzyl-4-methoxypiperidin-1-yl)-N'-(4-fluoro-3-nitrophenyl)sulfonylbenzenecarboximidamide (CID 87098857) is 4-(4-benzyl-4-methoxypiperidin-1-yl)-N'-(4-fluoro-3-nitrophenyl)sulfonylbenzenecarboximidamide.
What is the SMILES notation for 4-(4-benzyl-4-methoxypiperidin-1-yl)-N'-(4-fluoro-3-nitrophenyl)sulfonylbenzenecarboximidamide?
The canonical SMILES for 4-(4-benzyl-4-methoxypiperidin-1-yl)-N'-(4-fluoro-3-nitrophenyl)sulfonylbenzenecarboximidamide is COC1(Cc2ccccc2)CCN(c2ccc(/C(N)=N/S(=O)(=O)c3ccc(F)c([N+](=O)[O-])c3)cc2)CC1.
What is the InChIKey of 4-(4-benzyl-4-methoxypiperidin-1-yl)-N'-(4-fluoro-3-nitrophenyl)sulfonylbenzenecarboximidamide?
The InChIKey is KWQPXXWUEBWLKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O5S/c1-36-26(18-19-5-3-2-4-6-19)13-15-30(16-14-26)21-9-7-20(8-10-21)25(28)29-37(34,35)22-11-12-23(27)24(17-22)31(32)33/h2-12,17H,13-16,18H2,1H3,(H2,28,29).
What are the key properties of 4-(4-benzyl-4-methoxypiperidin-1-yl)-N'-(4-fluoro-3-nitrophenyl)sulfonylbenzenecarboximidamide?
4-(4-benzyl-4-methoxypiperidin-1-yl)-N'-(4-fluoro-3-nitrophenyl)sulfonylbenzenecarboximidamide has a molecular weight of 526.59 g/mol, XLogP of 4.06, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzyl-4-methoxypiperidin-1-yl)-N'-(4-fluoro-3-nitrophenyl)sulfonylbenzenecarboximidamide is sourced from PubChem (CID 87098857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).