N-(1-benzyl-2-oxopiperidin-4-yl)-N-(5-nitro-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide

C25H23N5O5S — CID 67352143

IUPACN-(1-benzyl-2-oxopiperidin-4-yl)-N-(5-nitro-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
SMILESO=C1CC(N(c2c([N+](=O)[O-])cnc3[nH]ccc23)S(=O)(=O)c2ccccc2)CCN1Cc1ccccc1
InChIInChI=1S/C25H23N5O5S/c31-23-15-19(12-14-28(23)17-18-7-3-1-4-8-18)29(36(34,35)20-9-5-2-6-10-20)24-21-11-13-26-25(21)27-16-22(24)30(32)33/h1-11,13,16,19H,12,14-15,17H2,(H,26,27)
InChIKeyULGGQXCKQOYOGJ-UHFFFAOYSA-N
MW505.56 g/mol
LogP3.86
Rot. Bonds7

About N-(1-benzyl-2-oxopiperidin-4-yl)-N-(5-nitro-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide

N-(1-benzyl-2-oxopiperidin-4-yl)-N-(5-nitro-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide (PubChem CID 67352143) has the molecular formula C25H23N5O5S and a molecular weight of 505.56 g/mol. Its IUPAC name is N-(1-benzyl-2-oxopiperidin-4-yl)-N-(5-nitro-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-(1-benzyl-2-oxopiperidin-4-yl)-N-(5-nitro-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
PubChem CID67352143
Molecular FormulaC25H23N5O5S
Molecular Weight505.56 g/mol
Exact Mass505.14
IUPAC NameN-(1-benzyl-2-oxopiperidin-4-yl)-N-(5-nitro-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
SMILESO=C1CC(N(c2c([N+](=O)[O-])cnc3[nH]ccc23)S(=O)(=O)c2ccccc2)CCN1Cc1ccccc1
InChIInChI=1S/C25H23N5O5S/c31-23-15-19(12-14-28(23)17-18-7-3-1-4-8-18)29(36(34,35)20-9-5-2-6-10-20)24-21-11-13-26-25(21)27-16-22(24)30(32)33/h1-11,13,16,19H,12,14-15,17H2,(H,26,27)
InChIKeyULGGQXCKQOYOGJ-UHFFFAOYSA-N
XLogP3.86
TPSA129.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.56
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of N-(1-benzyl-2-oxopiperidin-4-yl)-N-(5-nitro-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide?
The IUPAC name of N-(1-benzyl-2-oxopiperidin-4-yl)-N-(5-nitro-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide (CID 67352143) is N-(1-benzyl-2-oxopiperidin-4-yl)-N-(5-nitro-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide.
What is the SMILES notation for N-(1-benzyl-2-oxopiperidin-4-yl)-N-(5-nitro-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide?
The canonical SMILES for N-(1-benzyl-2-oxopiperidin-4-yl)-N-(5-nitro-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide is O=C1CC(N(c2c([N+](=O)[O-])cnc3[nH]ccc23)S(=O)(=O)c2ccccc2)CCN1Cc1ccccc1.
What is the InChIKey of N-(1-benzyl-2-oxopiperidin-4-yl)-N-(5-nitro-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide?
The InChIKey is ULGGQXCKQOYOGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O5S/c31-23-15-19(12-14-28(23)17-18-7-3-1-4-8-18)29(36(34,35)20-9-5-2-6-10-20)24-21-11-13-26-25(21)27-16-22(24)30(32)33/h1-11,13,16,19H,12,14-15,17H2,(H,26,27).
What are the key properties of N-(1-benzyl-2-oxopiperidin-4-yl)-N-(5-nitro-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide?
N-(1-benzyl-2-oxopiperidin-4-yl)-N-(5-nitro-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide has a molecular weight of 505.56 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzyl-2-oxopiperidin-4-yl)-N-(5-nitro-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide is sourced from PubChem (CID 67352143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).