4-fluoro-N-[1-[(6-nitroindazol-1-yl)methyl]piperidin-4-yl]benzenesulfonamide

C19H20FN5O4S — CID 47030131

IUPAC4-fluoro-N-[1-[(6-nitroindazol-1-yl)methyl]piperidin-4-yl]benzenesulfonamide
SMILESO=[N+]([O-])c1ccc2cnn(CN3CCC(NS(=O)(=O)c4ccc(F)cc4)CC3)c2c1
InChIInChI=1S/C19H20FN5O4S/c20-15-2-5-18(6-3-15)30(28,29)22-16-7-9-23(10-8-16)13-24-19-11-17(25(26)27)4-1-14(19)12-21-24/h1-6,11-12,16,22H,7-10,13H2
InChIKeyCBRWJOCKFVRBEU-UHFFFAOYSA-N
MW433.47 g/mol
LogP2.48
Rot. Bonds6

About 4-fluoro-N-[1-[(6-nitroindazol-1-yl)methyl]piperidin-4-yl]benzenesulfonamide

4-fluoro-N-[1-[(6-nitroindazol-1-yl)methyl]piperidin-4-yl]benzenesulfonamide (PubChem CID 47030131) has the molecular formula C19H20FN5O4S and a molecular weight of 433.47 g/mol. Its IUPAC name is 4-fluoro-N-[1-[(6-nitroindazol-1-yl)methyl]piperidin-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[1-[(6-nitroindazol-1-yl)methyl]piperidin-4-yl]benzenesulfonamide
PubChem CID47030131
Molecular FormulaC19H20FN5O4S
Molecular Weight433.47 g/mol
Exact Mass433.12
IUPAC Name4-fluoro-N-[1-[(6-nitroindazol-1-yl)methyl]piperidin-4-yl]benzenesulfonamide
SMILESO=[N+]([O-])c1ccc2cnn(CN3CCC(NS(=O)(=O)c4ccc(F)cc4)CC3)c2c1
InChIInChI=1S/C19H20FN5O4S/c20-15-2-5-18(6-3-15)30(28,29)22-16-7-9-23(10-8-16)13-24-19-11-17(25(26)27)4-1-14(19)12-21-24/h1-6,11-12,16,22H,7-10,13H2
InChIKeyCBRWJOCKFVRBEU-UHFFFAOYSA-N
XLogP2.48
TPSA110.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.47
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 4-fluoro-N-[1-[(6-nitroindazol-1-yl)methyl]piperidin-4-yl]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-[1-[(6-nitroindazol-1-yl)methyl]piperidin-4-yl]benzenesulfonamide (CID 47030131) is 4-fluoro-N-[1-[(6-nitroindazol-1-yl)methyl]piperidin-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[1-[(6-nitroindazol-1-yl)methyl]piperidin-4-yl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[1-[(6-nitroindazol-1-yl)methyl]piperidin-4-yl]benzenesulfonamide is O=[N+]([O-])c1ccc2cnn(CN3CCC(NS(=O)(=O)c4ccc(F)cc4)CC3)c2c1.
What is the InChIKey of 4-fluoro-N-[1-[(6-nitroindazol-1-yl)methyl]piperidin-4-yl]benzenesulfonamide?
The InChIKey is CBRWJOCKFVRBEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN5O4S/c20-15-2-5-18(6-3-15)30(28,29)22-16-7-9-23(10-8-16)13-24-19-11-17(25(26)27)4-1-14(19)12-21-24/h1-6,11-12,16,22H,7-10,13H2.
What are the key properties of 4-fluoro-N-[1-[(6-nitroindazol-1-yl)methyl]piperidin-4-yl]benzenesulfonamide?
4-fluoro-N-[1-[(6-nitroindazol-1-yl)methyl]piperidin-4-yl]benzenesulfonamide has a molecular weight of 433.47 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[1-[(6-nitroindazol-1-yl)methyl]piperidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 47030131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).