N-(3-cyano-4-fluoro-1H-indazol-7-yl)-4-(3-hydroxy-3-methylbutoxy)benzenesulfonamide

C19H19FN4O4S — CID 171805007

IUPACN-(3-cyano-4-fluoro-1H-indazol-7-yl)-4-(3-hydroxy-3-methylbutoxy)benzenesulfonamide
SMILESCC(C)(O)CCOc1ccc(S(=O)(=O)Nc2ccc(F)c3c(C#N)n[nH]c23)cc1
InChIInChI=1S/C19H19FN4O4S/c1-19(2,25)9-10-28-12-3-5-13(6-4-12)29(26,27)24-15-8-7-14(20)17-16(11-21)22-23-18(15)17/h3-8,24-25H,9-10H2,1-2H3,(H,22,23)
InChIKeyUGIXSLNZRQHKHK-UHFFFAOYSA-N
MW418.45 g/mol
LogP2.91
Rot. Bonds7

About N-(3-cyano-4-fluoro-1H-indazol-7-yl)-4-(3-hydroxy-3-methylbutoxy)benzenesulfonamide

N-(3-cyano-4-fluoro-1H-indazol-7-yl)-4-(3-hydroxy-3-methylbutoxy)benzenesulfonamide (PubChem CID 171805007) has the molecular formula C19H19FN4O4S and a molecular weight of 418.45 g/mol. Its IUPAC name is N-(3-cyano-4-fluoro-1H-indazol-7-yl)-4-(3-hydroxy-3-methylbutoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-(3-cyano-4-fluoro-1H-indazol-7-yl)-4-(3-hydroxy-3-methylbutoxy)benzenesulfonamide
PubChem CID171805007
Molecular FormulaC19H19FN4O4S
Molecular Weight418.45 g/mol
Exact Mass418.11
IUPAC NameN-(3-cyano-4-fluoro-1H-indazol-7-yl)-4-(3-hydroxy-3-methylbutoxy)benzenesulfonamide
SMILESCC(C)(O)CCOc1ccc(S(=O)(=O)Nc2ccc(F)c3c(C#N)n[nH]c23)cc1
InChIInChI=1S/C19H19FN4O4S/c1-19(2,25)9-10-28-12-3-5-13(6-4-12)29(26,27)24-15-8-7-14(20)17-16(11-21)22-23-18(15)17/h3-8,24-25H,9-10H2,1-2H3,(H,22,23)
InChIKeyUGIXSLNZRQHKHK-UHFFFAOYSA-N
XLogP2.91
TPSA128.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4-fluoro-1H-indazol-7-yl)-4-(3-hydroxy-3-methylbutoxy)benzenesulfonamide?
The IUPAC name of N-(3-cyano-4-fluoro-1H-indazol-7-yl)-4-(3-hydroxy-3-methylbutoxy)benzenesulfonamide (CID 171805007) is N-(3-cyano-4-fluoro-1H-indazol-7-yl)-4-(3-hydroxy-3-methylbutoxy)benzenesulfonamide.
What is the SMILES notation for N-(3-cyano-4-fluoro-1H-indazol-7-yl)-4-(3-hydroxy-3-methylbutoxy)benzenesulfonamide?
The canonical SMILES for N-(3-cyano-4-fluoro-1H-indazol-7-yl)-4-(3-hydroxy-3-methylbutoxy)benzenesulfonamide is CC(C)(O)CCOc1ccc(S(=O)(=O)Nc2ccc(F)c3c(C#N)n[nH]c23)cc1.
What is the InChIKey of N-(3-cyano-4-fluoro-1H-indazol-7-yl)-4-(3-hydroxy-3-methylbutoxy)benzenesulfonamide?
The InChIKey is UGIXSLNZRQHKHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4O4S/c1-19(2,25)9-10-28-12-3-5-13(6-4-12)29(26,27)24-15-8-7-14(20)17-16(11-21)22-23-18(15)17/h3-8,24-25H,9-10H2,1-2H3,(H,22,23).
What are the key properties of N-(3-cyano-4-fluoro-1H-indazol-7-yl)-4-(3-hydroxy-3-methylbutoxy)benzenesulfonamide?
N-(3-cyano-4-fluoro-1H-indazol-7-yl)-4-(3-hydroxy-3-methylbutoxy)benzenesulfonamide has a molecular weight of 418.45 g/mol, XLogP of 2.91, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4-fluoro-1H-indazol-7-yl)-4-(3-hydroxy-3-methylbutoxy)benzenesulfonamide is sourced from PubChem (CID 171805007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).