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

C21H23FN4O3S — CID 72718542

IUPAC3-fluoro-4-methoxy-N-[2-(3-pyridin-2-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCn2nc(-c3ccccn3)c3c2CCCC3)cc1F
InChIInChI=1S/C21H23FN4O3S/c1-29-20-10-9-15(14-17(20)22)30(27,28)24-12-13-26-19-8-3-2-6-16(19)21(25-26)18-7-4-5-11-23-18/h4-5,7,9-11,14,24H,2-3,6,8,12-13H2,1H3
InChIKeyRAUIECNFTKRLRL-UHFFFAOYSA-N
MW430.51 g/mol
LogP2.95
Rot. Bonds7

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

3-fluoro-4-methoxy-N-[2-(3-pyridin-2-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]benzenesulfonamide (PubChem CID 72718542) has the molecular formula C21H23FN4O3S and a molecular weight of 430.51 g/mol. Its IUPAC name is 3-fluoro-4-methoxy-N-[2-(3-pyridin-2-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-4-methoxy-N-[2-(3-pyridin-2-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]benzenesulfonamide
PubChem CID72718542
Molecular FormulaC21H23FN4O3S
Molecular Weight430.51 g/mol
Exact Mass430.15
IUPAC Name3-fluoro-4-methoxy-N-[2-(3-pyridin-2-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCn2nc(-c3ccccn3)c3c2CCCC3)cc1F
InChIInChI=1S/C21H23FN4O3S/c1-29-20-10-9-15(14-17(20)22)30(27,28)24-12-13-26-19-8-3-2-6-16(19)21(25-26)18-7-4-5-11-23-18/h4-5,7,9-11,14,24H,2-3,6,8,12-13H2,1H3
InChIKeyRAUIECNFTKRLRL-UHFFFAOYSA-N
XLogP2.95
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methoxy-N-[2-(3-pyridin-2-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]benzenesulfonamide?
The IUPAC name of 3-fluoro-4-methoxy-N-[2-(3-pyridin-2-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]benzenesulfonamide (CID 72718542) is 3-fluoro-4-methoxy-N-[2-(3-pyridin-2-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 3-fluoro-4-methoxy-N-[2-(3-pyridin-2-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 3-fluoro-4-methoxy-N-[2-(3-pyridin-2-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]benzenesulfonamide is COc1ccc(S(=O)(=O)NCCn2nc(-c3ccccn3)c3c2CCCC3)cc1F.
What is the InChIKey of 3-fluoro-4-methoxy-N-[2-(3-pyridin-2-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]benzenesulfonamide?
The InChIKey is RAUIECNFTKRLRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O3S/c1-29-20-10-9-15(14-17(20)22)30(27,28)24-12-13-26-19-8-3-2-6-16(19)21(25-26)18-7-4-5-11-23-18/h4-5,7,9-11,14,24H,2-3,6,8,12-13H2,1H3.
What are the key properties of 3-fluoro-4-methoxy-N-[2-(3-pyridin-2-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]benzenesulfonamide?
3-fluoro-4-methoxy-N-[2-(3-pyridin-2-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]benzenesulfonamide has a molecular weight of 430.51 g/mol, XLogP of 2.95, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-methoxy-N-[2-(3-pyridin-2-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 72718542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).