4-nitro-N-[2-(3-pyridin-4-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]benzenesulfonamide

C20H21N5O4S — CID 90614309

IUPAC4-nitro-N-[2-(3-pyridin-4-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)NCCn2nc(-c3ccncc3)c3c2CCCC3)cc1
InChIInChI=1S/C20H21N5O4S/c26-25(27)16-5-7-17(8-6-16)30(28,29)22-13-14-24-19-4-2-1-3-18(19)20(23-24)15-9-11-21-12-10-15/h5-12,22H,1-4,13-14H2
InChIKeyXDYIZIHPINRZQX-UHFFFAOYSA-N
MW427.49 g/mol
LogP2.71
Rot. Bonds7

About 4-nitro-N-[2-(3-pyridin-4-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]benzenesulfonamide

4-nitro-N-[2-(3-pyridin-4-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]benzenesulfonamide (PubChem CID 90614309) has the molecular formula C20H21N5O4S and a molecular weight of 427.49 g/mol. Its IUPAC name is 4-nitro-N-[2-(3-pyridin-4-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-nitro-N-[2-(3-pyridin-4-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]benzenesulfonamide
PubChem CID90614309
Molecular FormulaC20H21N5O4S
Molecular Weight427.49 g/mol
Exact Mass427.13
IUPAC Name4-nitro-N-[2-(3-pyridin-4-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)NCCn2nc(-c3ccncc3)c3c2CCCC3)cc1
InChIInChI=1S/C20H21N5O4S/c26-25(27)16-5-7-17(8-6-16)30(28,29)22-13-14-24-19-4-2-1-3-18(19)20(23-24)15-9-11-21-12-10-15/h5-12,22H,1-4,13-14H2
InChIKeyXDYIZIHPINRZQX-UHFFFAOYSA-N
XLogP2.71
TPSA120.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.49
LogP ≤ 52.71
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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Related Compounds

2-methyl-5-nitro-N-[2-(3-pyridin-4-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]benzenesulfonamide
CID 90614333
3-methoxy-N-[2-(3-pyridin-4-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]benzenesulfonamide
CID 90614282
1-(2-chlorophenyl)-N-[2-(3-pyridin-4-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]methanesulfonamide
CID 90614316
4-nitro-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]benzenesulfonamide
CID 122277638
4-nitro-N-[2-(3-pyridin-4-ylpyrazol-1-yl)ethyl]benzenesulfonamide
CID 90588155
4-ethyl-N-[2-(3-pyridin-2-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]benzenesulfonamide
CID 90614611
N-[2-(3-pyridin-4-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]adamantane-1-carboxamide
CID 90614165
methyl 4-[2-(3-pyridin-2-yl-4,5,6,7-tetrahydroindazol-1-yl)ethylsulfamoyl]benzoate
CID 72718545
N-[2-[3,5-bis[2-[(4-nitrophenyl)sulfonylamino]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl]-4-nitrobenzenesulfonamide
CID 101227903
3-phenylsulfanyl-N-[2-(3-pyridin-4-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]propanamide
CID 72718483
4-nitro-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride
CID 119966206
2-(4-fluorophenoxy)-N-[2-(3-pyridin-4-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]acetamide
CID 90614149

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-[2-(3-pyridin-4-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]benzenesulfonamide?
The IUPAC name of 4-nitro-N-[2-(3-pyridin-4-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]benzenesulfonamide (CID 90614309) is 4-nitro-N-[2-(3-pyridin-4-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 4-nitro-N-[2-(3-pyridin-4-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 4-nitro-N-[2-(3-pyridin-4-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]benzenesulfonamide is O=[N+]([O-])c1ccc(S(=O)(=O)NCCn2nc(-c3ccncc3)c3c2CCCC3)cc1.
What is the InChIKey of 4-nitro-N-[2-(3-pyridin-4-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]benzenesulfonamide?
The InChIKey is XDYIZIHPINRZQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O4S/c26-25(27)16-5-7-17(8-6-16)30(28,29)22-13-14-24-19-4-2-1-3-18(19)20(23-24)15-9-11-21-12-10-15/h5-12,22H,1-4,13-14H2.
What are the key properties of 4-nitro-N-[2-(3-pyridin-4-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]benzenesulfonamide?
4-nitro-N-[2-(3-pyridin-4-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]benzenesulfonamide has a molecular weight of 427.49 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-[2-(3-pyridin-4-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 90614309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).