4-[2,6-dimethyl-4-(2H-tetrazol-5-ylamino)phenoxy]-2-(4-fluorophenyl)sulfonylphenol

C21H18FN5O4S — CID 10297938

IUPAC4-[2,6-dimethyl-4-(2H-tetrazol-5-ylamino)phenoxy]-2-(4-fluorophenyl)sulfonylphenol
SMILESCc1cc(Nc2nn[nH]n2)cc(C)c1Oc1ccc(O)c(S(=O)(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C21H18FN5O4S/c1-12-9-15(23-21-24-26-27-25-21)10-13(2)20(12)31-16-5-8-18(28)19(11-16)32(29,30)17-6-3-14(22)4-7-17/h3-11,28H,1-2H3,(H2,23,24,25,26,27)
InChIKeyKKANVSWDDVNTLT-UHFFFAOYSA-N
MW455.47 g/mol
LogP4.03
Rot. Bonds6

About 4-[2,6-dimethyl-4-(2H-tetrazol-5-ylamino)phenoxy]-2-(4-fluorophenyl)sulfonylphenol

4-[2,6-dimethyl-4-(2H-tetrazol-5-ylamino)phenoxy]-2-(4-fluorophenyl)sulfonylphenol (PubChem CID 10297938) has the molecular formula C21H18FN5O4S and a molecular weight of 455.47 g/mol. Its IUPAC name is 4-[2,6-dimethyl-4-(2H-tetrazol-5-ylamino)phenoxy]-2-(4-fluorophenyl)sulfonylphenol.

Molecular Properties

Compound Name4-[2,6-dimethyl-4-(2H-tetrazol-5-ylamino)phenoxy]-2-(4-fluorophenyl)sulfonylphenol
PubChem CID10297938
Molecular FormulaC21H18FN5O4S
Molecular Weight455.47 g/mol
Exact Mass455.11
IUPAC Name4-[2,6-dimethyl-4-(2H-tetrazol-5-ylamino)phenoxy]-2-(4-fluorophenyl)sulfonylphenol
SMILESCc1cc(Nc2nn[nH]n2)cc(C)c1Oc1ccc(O)c(S(=O)(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C21H18FN5O4S/c1-12-9-15(23-21-24-26-27-25-21)10-13(2)20(12)31-16-5-8-18(28)19(11-16)32(29,30)17-6-3-14(22)4-7-17/h3-11,28H,1-2H3,(H2,23,24,25,26,27)
InChIKeyKKANVSWDDVNTLT-UHFFFAOYSA-N
XLogP4.03
TPSA130.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2,6-dimethyl-4-(2H-tetrazol-5-ylamino)phenoxy]-2-(4-fluorophenyl)sulfonylphenol?
The IUPAC name of 4-[2,6-dimethyl-4-(2H-tetrazol-5-ylamino)phenoxy]-2-(4-fluorophenyl)sulfonylphenol (CID 10297938) is 4-[2,6-dimethyl-4-(2H-tetrazol-5-ylamino)phenoxy]-2-(4-fluorophenyl)sulfonylphenol.
What is the SMILES notation for 4-[2,6-dimethyl-4-(2H-tetrazol-5-ylamino)phenoxy]-2-(4-fluorophenyl)sulfonylphenol?
The canonical SMILES for 4-[2,6-dimethyl-4-(2H-tetrazol-5-ylamino)phenoxy]-2-(4-fluorophenyl)sulfonylphenol is Cc1cc(Nc2nn[nH]n2)cc(C)c1Oc1ccc(O)c(S(=O)(=O)c2ccc(F)cc2)c1.
What is the InChIKey of 4-[2,6-dimethyl-4-(2H-tetrazol-5-ylamino)phenoxy]-2-(4-fluorophenyl)sulfonylphenol?
The InChIKey is KKANVSWDDVNTLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5O4S/c1-12-9-15(23-21-24-26-27-25-21)10-13(2)20(12)31-16-5-8-18(28)19(11-16)32(29,30)17-6-3-14(22)4-7-17/h3-11,28H,1-2H3,(H2,23,24,25,26,27).
What are the key properties of 4-[2,6-dimethyl-4-(2H-tetrazol-5-ylamino)phenoxy]-2-(4-fluorophenyl)sulfonylphenol?
4-[2,6-dimethyl-4-(2H-tetrazol-5-ylamino)phenoxy]-2-(4-fluorophenyl)sulfonylphenol has a molecular weight of 455.47 g/mol, XLogP of 4.03, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,6-dimethyl-4-(2H-tetrazol-5-ylamino)phenoxy]-2-(4-fluorophenyl)sulfonylphenol is sourced from PubChem (CID 10297938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).