N-[3-(2-ethyl-5-fluoro-4-hydroxyphenyl)-2-[(1H-pyrazol-4-ylamino)methyl]phenyl]-N-methylbenzenesulfinamide

C25H25FN4O2S — CID 141470670

IUPACN-[3-(2-ethyl-5-fluoro-4-hydroxyphenyl)-2-[(1H-pyrazol-4-ylamino)methyl]phenyl]-N-methylbenzenesulfinamide
SMILESCCc1cc(O)c(F)cc1-c1cccc(N(C)S(=O)c2ccccc2)c1CNc1cn[nH]c1
InChIInChI=1S/C25H25FN4O2S/c1-3-17-12-25(31)23(26)13-21(17)20-10-7-11-24(22(20)16-27-18-14-28-29-15-18)30(2)33(32)19-8-5-4-6-9-19/h4-15,27,31H,3,16H2,1-2H3,(H,28,29)
InChIKeyGVFZCLZQCAPTIK-UHFFFAOYSA-N
MW464.57 g/mol
LogP5.25
Rot. Bonds8

About N-[3-(2-ethyl-5-fluoro-4-hydroxyphenyl)-2-[(1H-pyrazol-4-ylamino)methyl]phenyl]-N-methylbenzenesulfinamide

N-[3-(2-ethyl-5-fluoro-4-hydroxyphenyl)-2-[(1H-pyrazol-4-ylamino)methyl]phenyl]-N-methylbenzenesulfinamide (PubChem CID 141470670) has the molecular formula C25H25FN4O2S and a molecular weight of 464.57 g/mol. Its IUPAC name is N-[3-(2-ethyl-5-fluoro-4-hydroxyphenyl)-2-[(1H-pyrazol-4-ylamino)methyl]phenyl]-N-methylbenzenesulfinamide.

Molecular Properties

Compound NameN-[3-(2-ethyl-5-fluoro-4-hydroxyphenyl)-2-[(1H-pyrazol-4-ylamino)methyl]phenyl]-N-methylbenzenesulfinamide
PubChem CID141470670
Molecular FormulaC25H25FN4O2S
Molecular Weight464.57 g/mol
Exact Mass464.17
IUPAC NameN-[3-(2-ethyl-5-fluoro-4-hydroxyphenyl)-2-[(1H-pyrazol-4-ylamino)methyl]phenyl]-N-methylbenzenesulfinamide
SMILESCCc1cc(O)c(F)cc1-c1cccc(N(C)S(=O)c2ccccc2)c1CNc1cn[nH]c1
InChIInChI=1S/C25H25FN4O2S/c1-3-17-12-25(31)23(26)13-21(17)20-10-7-11-24(22(20)16-27-18-14-28-29-15-18)30(2)33(32)19-8-5-4-6-9-19/h4-15,27,31H,3,16H2,1-2H3,(H,28,29)
InChIKeyGVFZCLZQCAPTIK-UHFFFAOYSA-N
XLogP5.25
TPSA81.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.57
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-ethyl-5-fluoro-4-hydroxyphenyl)-2-[(1H-pyrazol-4-ylamino)methyl]phenyl]-N-methylbenzenesulfinamide?
The IUPAC name of N-[3-(2-ethyl-5-fluoro-4-hydroxyphenyl)-2-[(1H-pyrazol-4-ylamino)methyl]phenyl]-N-methylbenzenesulfinamide (CID 141470670) is N-[3-(2-ethyl-5-fluoro-4-hydroxyphenyl)-2-[(1H-pyrazol-4-ylamino)methyl]phenyl]-N-methylbenzenesulfinamide.
What is the SMILES notation for N-[3-(2-ethyl-5-fluoro-4-hydroxyphenyl)-2-[(1H-pyrazol-4-ylamino)methyl]phenyl]-N-methylbenzenesulfinamide?
The canonical SMILES for N-[3-(2-ethyl-5-fluoro-4-hydroxyphenyl)-2-[(1H-pyrazol-4-ylamino)methyl]phenyl]-N-methylbenzenesulfinamide is CCc1cc(O)c(F)cc1-c1cccc(N(C)S(=O)c2ccccc2)c1CNc1cn[nH]c1.
What is the InChIKey of N-[3-(2-ethyl-5-fluoro-4-hydroxyphenyl)-2-[(1H-pyrazol-4-ylamino)methyl]phenyl]-N-methylbenzenesulfinamide?
The InChIKey is GVFZCLZQCAPTIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O2S/c1-3-17-12-25(31)23(26)13-21(17)20-10-7-11-24(22(20)16-27-18-14-28-29-15-18)30(2)33(32)19-8-5-4-6-9-19/h4-15,27,31H,3,16H2,1-2H3,(H,28,29).
What are the key properties of N-[3-(2-ethyl-5-fluoro-4-hydroxyphenyl)-2-[(1H-pyrazol-4-ylamino)methyl]phenyl]-N-methylbenzenesulfinamide?
N-[3-(2-ethyl-5-fluoro-4-hydroxyphenyl)-2-[(1H-pyrazol-4-ylamino)methyl]phenyl]-N-methylbenzenesulfinamide has a molecular weight of 464.57 g/mol, XLogP of 5.25, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-ethyl-5-fluoro-4-hydroxyphenyl)-2-[(1H-pyrazol-4-ylamino)methyl]phenyl]-N-methylbenzenesulfinamide is sourced from PubChem (CID 141470670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).