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

C21H23N5O4S — CID 90614333

IUPAC2-methyl-5-nitro-N-[2-(3-pyridin-4-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]benzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCCn1nc(-c2ccncc2)c2c1CCCC2
InChIInChI=1S/C21H23N5O4S/c1-15-6-7-17(26(27)28)14-20(15)31(29,30)23-12-13-25-19-5-3-2-4-18(19)21(24-25)16-8-10-22-11-9-16/h6-11,14,23H,2-5,12-13H2,1H3
InChIKeyDEKBYGXSRSVUFH-UHFFFAOYSA-N
MW441.51 g/mol
LogP3.02
Rot. Bonds7

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

2-methyl-5-nitro-N-[2-(3-pyridin-4-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]benzenesulfonamide (PubChem CID 90614333) has the molecular formula C21H23N5O4S and a molecular weight of 441.51 g/mol. Its IUPAC name is 2-methyl-5-nitro-N-[2-(3-pyridin-4-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name2-methyl-5-nitro-N-[2-(3-pyridin-4-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]benzenesulfonamide
PubChem CID90614333
Molecular FormulaC21H23N5O4S
Molecular Weight441.51 g/mol
Exact Mass441.15
IUPAC Name2-methyl-5-nitro-N-[2-(3-pyridin-4-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]benzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCCn1nc(-c2ccncc2)c2c1CCCC2
InChIInChI=1S/C21H23N5O4S/c1-15-6-7-17(26(27)28)14-20(15)31(29,30)23-12-13-25-19-5-3-2-4-18(19)21(24-25)16-8-10-22-11-9-16/h6-11,14,23H,2-5,12-13H2,1H3
InChIKeyDEKBYGXSRSVUFH-UHFFFAOYSA-N
XLogP3.02
TPSA120.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 53.02
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

4-nitro-N-[2-(3-pyridin-4-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]benzenesulfonamide
CID 90614309
2-methyl-5-nitro-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]benzenesulfonamide
CID 122277639
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
1-(2-fluorophenyl)-N-[2-(3-pyridin-4-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]methanesulfonamide
CID 90614408
N-[(4-imidazol-1-ylphenyl)methyl]-2-methyl-5-nitrobenzenesulfonamide
CID 43910093
3-nitro-N-[2-(3-pyridin-2-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]benzamide
CID 90614485
2-methyl-5-nitro-N-[2-[(2S)-oxolan-2-yl]ethyl]benzenesulfonamide
CID 31811302
2-methyl-5-nitro-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]benzenesulfonamide
CID 26540010
N-[3-(ethylsulfonylamino)propyl]-2-methyl-5-nitrobenzenesulfonamide
CID 49459735
2-methyl-5-nitro-N-(3-oxo-3-piperidin-1-ylpropyl)benzenesulfonamide
CID 55873372
2,4-dimethoxy-N-[2-(3-pyridin-2-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]benzenesulfonamide
CID 90614672

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-nitro-N-[2-(3-pyridin-4-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]benzenesulfonamide?
The IUPAC name of 2-methyl-5-nitro-N-[2-(3-pyridin-4-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]benzenesulfonamide (CID 90614333) is 2-methyl-5-nitro-N-[2-(3-pyridin-4-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 2-methyl-5-nitro-N-[2-(3-pyridin-4-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 2-methyl-5-nitro-N-[2-(3-pyridin-4-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]benzenesulfonamide is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCCn1nc(-c2ccncc2)c2c1CCCC2.
What is the InChIKey of 2-methyl-5-nitro-N-[2-(3-pyridin-4-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]benzenesulfonamide?
The InChIKey is DEKBYGXSRSVUFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O4S/c1-15-6-7-17(26(27)28)14-20(15)31(29,30)23-12-13-25-19-5-3-2-4-18(19)21(24-25)16-8-10-22-11-9-16/h6-11,14,23H,2-5,12-13H2,1H3.
What are the key properties of 2-methyl-5-nitro-N-[2-(3-pyridin-4-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]benzenesulfonamide?
2-methyl-5-nitro-N-[2-(3-pyridin-4-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]benzenesulfonamide has a molecular weight of 441.51 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-nitro-N-[2-(3-pyridin-4-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 90614333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).