5-[5-[4-(benzenesulfonyl)piperazin-1-yl]-6-chloroindazol-1-yl]-2,3-difluorophenol

C23H19ClF2N4O3S — CID 163233991

IUPAC5-[5-[4-(benzenesulfonyl)piperazin-1-yl]-6-chloroindazol-1-yl]-2,3-difluorophenol
SMILESO=S(=O)(c1ccccc1)N1CCN(c2cc3cnn(-c4cc(O)c(F)c(F)c4)c3cc2Cl)CC1
InChIInChI=1S/C23H19ClF2N4O3S/c24-18-13-20-15(14-27-30(20)16-11-19(25)23(26)22(31)12-16)10-21(18)28-6-8-29(9-7-28)34(32,33)17-4-2-1-3-5-17/h1-5,10-14,31H,6-9H2
InChIKeyLMMBNINYOMMZML-UHFFFAOYSA-N
MW504.95 g/mol
LogP4.17
Rot. Bonds4

About 5-[5-[4-(benzenesulfonyl)piperazin-1-yl]-6-chloroindazol-1-yl]-2,3-difluorophenol

5-[5-[4-(benzenesulfonyl)piperazin-1-yl]-6-chloroindazol-1-yl]-2,3-difluorophenol (PubChem CID 163233991) has the molecular formula C23H19ClF2N4O3S and a molecular weight of 504.95 g/mol. Its IUPAC name is 5-[5-[4-(benzenesulfonyl)piperazin-1-yl]-6-chloroindazol-1-yl]-2,3-difluorophenol.

Molecular Properties

Compound Name5-[5-[4-(benzenesulfonyl)piperazin-1-yl]-6-chloroindazol-1-yl]-2,3-difluorophenol
PubChem CID163233991
Molecular FormulaC23H19ClF2N4O3S
Molecular Weight504.95 g/mol
Exact Mass504.08
IUPAC Name5-[5-[4-(benzenesulfonyl)piperazin-1-yl]-6-chloroindazol-1-yl]-2,3-difluorophenol
SMILESO=S(=O)(c1ccccc1)N1CCN(c2cc3cnn(-c4cc(O)c(F)c(F)c4)c3cc2Cl)CC1
InChIInChI=1S/C23H19ClF2N4O3S/c24-18-13-20-15(14-27-30(20)16-11-19(25)23(26)22(31)12-16)10-21(18)28-6-8-29(9-7-28)34(32,33)17-4-2-1-3-5-17/h1-5,10-14,31H,6-9H2
InChIKeyLMMBNINYOMMZML-UHFFFAOYSA-N
XLogP4.17
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.95
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[4-(benzenesulfonyl)piperazin-1-yl]-6-chloroindazol-1-yl]-2,3-difluorophenol?
The IUPAC name of 5-[5-[4-(benzenesulfonyl)piperazin-1-yl]-6-chloroindazol-1-yl]-2,3-difluorophenol (CID 163233991) is 5-[5-[4-(benzenesulfonyl)piperazin-1-yl]-6-chloroindazol-1-yl]-2,3-difluorophenol.
What is the SMILES notation for 5-[5-[4-(benzenesulfonyl)piperazin-1-yl]-6-chloroindazol-1-yl]-2,3-difluorophenol?
The canonical SMILES for 5-[5-[4-(benzenesulfonyl)piperazin-1-yl]-6-chloroindazol-1-yl]-2,3-difluorophenol is O=S(=O)(c1ccccc1)N1CCN(c2cc3cnn(-c4cc(O)c(F)c(F)c4)c3cc2Cl)CC1.
What is the InChIKey of 5-[5-[4-(benzenesulfonyl)piperazin-1-yl]-6-chloroindazol-1-yl]-2,3-difluorophenol?
The InChIKey is LMMBNINYOMMZML-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF2N4O3S/c24-18-13-20-15(14-27-30(20)16-11-19(25)23(26)22(31)12-16)10-21(18)28-6-8-29(9-7-28)34(32,33)17-4-2-1-3-5-17/h1-5,10-14,31H,6-9H2.
What are the key properties of 5-[5-[4-(benzenesulfonyl)piperazin-1-yl]-6-chloroindazol-1-yl]-2,3-difluorophenol?
5-[5-[4-(benzenesulfonyl)piperazin-1-yl]-6-chloroindazol-1-yl]-2,3-difluorophenol has a molecular weight of 504.95 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[4-(benzenesulfonyl)piperazin-1-yl]-6-chloroindazol-1-yl]-2,3-difluorophenol is sourced from PubChem (CID 163233991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).