N-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-4-yl]-2-(4-methylpiperazin-1-yl)ethanesulfonamide

C22H28FN5O3S — CID 155547921

IUPACN-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-4-yl]-2-(4-methylpiperazin-1-yl)ethanesulfonamide
SMILESCCc1cc(O)c(F)cc1-c1cc(NS(=O)(=O)CCN2CCN(C)CC2)c2cn[nH]c2c1
InChIInChI=1S/C22H28FN5O3S/c1-3-15-12-22(29)19(23)13-17(15)16-10-20-18(14-24-25-20)21(11-16)26-32(30,31)9-8-28-6-4-27(2)5-7-28/h10-14,26,29H,3-9H2,1-2H3,(H,24,25)
InChIKeyNZYORBJRMHZJSJ-UHFFFAOYSA-N
MW461.56 g/mol
LogP2.63
Rot. Bonds7

About N-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-4-yl]-2-(4-methylpiperazin-1-yl)ethanesulfonamide

N-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-4-yl]-2-(4-methylpiperazin-1-yl)ethanesulfonamide (PubChem CID 155547921) has the molecular formula C22H28FN5O3S and a molecular weight of 461.56 g/mol. Its IUPAC name is N-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-4-yl]-2-(4-methylpiperazin-1-yl)ethanesulfonamide.

Molecular Properties

Compound NameN-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-4-yl]-2-(4-methylpiperazin-1-yl)ethanesulfonamide
PubChem CID155547921
Molecular FormulaC22H28FN5O3S
Molecular Weight461.56 g/mol
Exact Mass461.19
IUPAC NameN-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-4-yl]-2-(4-methylpiperazin-1-yl)ethanesulfonamide
SMILESCCc1cc(O)c(F)cc1-c1cc(NS(=O)(=O)CCN2CCN(C)CC2)c2cn[nH]c2c1
InChIInChI=1S/C22H28FN5O3S/c1-3-15-12-22(29)19(23)13-17(15)16-10-20-18(14-24-25-20)21(11-16)26-32(30,31)9-8-28-6-4-27(2)5-7-28/h10-14,26,29H,3-9H2,1-2H3,(H,24,25)
InChIKeyNZYORBJRMHZJSJ-UHFFFAOYSA-N
XLogP2.63
TPSA101.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-4-yl]-2-(4-methylpiperazin-1-yl)ethanesulfonamide?
The IUPAC name of N-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-4-yl]-2-(4-methylpiperazin-1-yl)ethanesulfonamide (CID 155547921) is N-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-4-yl]-2-(4-methylpiperazin-1-yl)ethanesulfonamide.
What is the SMILES notation for N-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-4-yl]-2-(4-methylpiperazin-1-yl)ethanesulfonamide?
The canonical SMILES for N-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-4-yl]-2-(4-methylpiperazin-1-yl)ethanesulfonamide is CCc1cc(O)c(F)cc1-c1cc(NS(=O)(=O)CCN2CCN(C)CC2)c2cn[nH]c2c1.
What is the InChIKey of N-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-4-yl]-2-(4-methylpiperazin-1-yl)ethanesulfonamide?
The InChIKey is NZYORBJRMHZJSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN5O3S/c1-3-15-12-22(29)19(23)13-17(15)16-10-20-18(14-24-25-20)21(11-16)26-32(30,31)9-8-28-6-4-27(2)5-7-28/h10-14,26,29H,3-9H2,1-2H3,(H,24,25).
What are the key properties of N-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-4-yl]-2-(4-methylpiperazin-1-yl)ethanesulfonamide?
N-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-4-yl]-2-(4-methylpiperazin-1-yl)ethanesulfonamide has a molecular weight of 461.56 g/mol, XLogP of 2.63, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-4-yl]-2-(4-methylpiperazin-1-yl)ethanesulfonamide is sourced from PubChem (CID 155547921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).