2-[4-(1,3-benzodioxol-5-yl)-2-[1-[(2-nitrophenyl)methylsulfonyl]piperidin-4-yl]-1H-imidazol-5-yl]pyridine

C27H25N5O6S — CID 10415078

IUPAC2-[4-(1,3-benzodioxol-5-yl)-2-[1-[(2-nitrophenyl)methylsulfonyl]piperidin-4-yl]-1H-imidazol-5-yl]pyridine
SMILESO=[N+]([O-])c1ccccc1CS(=O)(=O)N1CCC(c2nc(-c3ccc4c(c3)OCO4)c(-c3ccccn3)[nH]2)CC1
InChIInChI=1S/C27H25N5O6S/c33-32(34)22-7-2-1-5-20(22)16-39(35,36)31-13-10-18(11-14-31)27-29-25(26(30-27)21-6-3-4-12-28-21)19-8-9-23-24(15-19)38-17-37-23/h1-9,12,15,18H,10-11,13-14,16-17H2,(H,29,30)
InChIKeyBSACKBHLZQSGCB-UHFFFAOYSA-N
MW547.59 g/mol
LogP4.49
Rot. Bonds7

About 2-[4-(1,3-benzodioxol-5-yl)-2-[1-[(2-nitrophenyl)methylsulfonyl]piperidin-4-yl]-1H-imidazol-5-yl]pyridine

2-[4-(1,3-benzodioxol-5-yl)-2-[1-[(2-nitrophenyl)methylsulfonyl]piperidin-4-yl]-1H-imidazol-5-yl]pyridine (PubChem CID 10415078) has the molecular formula C27H25N5O6S and a molecular weight of 547.59 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-yl)-2-[1-[(2-nitrophenyl)methylsulfonyl]piperidin-4-yl]-1H-imidazol-5-yl]pyridine.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-yl)-2-[1-[(2-nitrophenyl)methylsulfonyl]piperidin-4-yl]-1H-imidazol-5-yl]pyridine
PubChem CID10415078
Molecular FormulaC27H25N5O6S
Molecular Weight547.59 g/mol
Exact Mass547.15
IUPAC Name2-[4-(1,3-benzodioxol-5-yl)-2-[1-[(2-nitrophenyl)methylsulfonyl]piperidin-4-yl]-1H-imidazol-5-yl]pyridine
SMILESO=[N+]([O-])c1ccccc1CS(=O)(=O)N1CCC(c2nc(-c3ccc4c(c3)OCO4)c(-c3ccccn3)[nH]2)CC1
InChIInChI=1S/C27H25N5O6S/c33-32(34)22-7-2-1-5-20(22)16-39(35,36)31-13-10-18(11-14-31)27-29-25(26(30-27)21-6-3-4-12-28-21)19-8-9-23-24(15-19)38-17-37-23/h1-9,12,15,18H,10-11,13-14,16-17H2,(H,29,30)
InChIKeyBSACKBHLZQSGCB-UHFFFAOYSA-N
XLogP4.49
TPSA140.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.59
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-yl)-2-[1-[(2-nitrophenyl)methylsulfonyl]piperidin-4-yl]-1H-imidazol-5-yl]pyridine?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-yl)-2-[1-[(2-nitrophenyl)methylsulfonyl]piperidin-4-yl]-1H-imidazol-5-yl]pyridine (CID 10415078) is 2-[4-(1,3-benzodioxol-5-yl)-2-[1-[(2-nitrophenyl)methylsulfonyl]piperidin-4-yl]-1H-imidazol-5-yl]pyridine.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-yl)-2-[1-[(2-nitrophenyl)methylsulfonyl]piperidin-4-yl]-1H-imidazol-5-yl]pyridine?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-yl)-2-[1-[(2-nitrophenyl)methylsulfonyl]piperidin-4-yl]-1H-imidazol-5-yl]pyridine is O=[N+]([O-])c1ccccc1CS(=O)(=O)N1CCC(c2nc(-c3ccc4c(c3)OCO4)c(-c3ccccn3)[nH]2)CC1.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-yl)-2-[1-[(2-nitrophenyl)methylsulfonyl]piperidin-4-yl]-1H-imidazol-5-yl]pyridine?
The InChIKey is BSACKBHLZQSGCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O6S/c33-32(34)22-7-2-1-5-20(22)16-39(35,36)31-13-10-18(11-14-31)27-29-25(26(30-27)21-6-3-4-12-28-21)19-8-9-23-24(15-19)38-17-37-23/h1-9,12,15,18H,10-11,13-14,16-17H2,(H,29,30).
What are the key properties of 2-[4-(1,3-benzodioxol-5-yl)-2-[1-[(2-nitrophenyl)methylsulfonyl]piperidin-4-yl]-1H-imidazol-5-yl]pyridine?
2-[4-(1,3-benzodioxol-5-yl)-2-[1-[(2-nitrophenyl)methylsulfonyl]piperidin-4-yl]-1H-imidazol-5-yl]pyridine has a molecular weight of 547.59 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzodioxol-5-yl)-2-[1-[(2-nitrophenyl)methylsulfonyl]piperidin-4-yl]-1H-imidazol-5-yl]pyridine is sourced from PubChem (CID 10415078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).