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

C16H17N5O4S — CID 18433422

IUPAC4-[2,6-dimethyl-4-(2H-tetrazol-5-ylamino)phenoxy]-2-methylsulfonylphenol
SMILESCc1cc(Nc2nn[nH]n2)cc(C)c1Oc1ccc(O)c(S(C)(=O)=O)c1
InChIInChI=1S/C16H17N5O4S/c1-9-6-11(17-16-18-20-21-19-16)7-10(2)15(9)25-12-4-5-13(22)14(8-12)26(3,23)24/h4-8,22H,1-3H3,(H2,17,18,19,20,21)
InChIKeyCNMJBAUJRZUBNX-UHFFFAOYSA-N
MW375.41 g/mol
LogP2.46
Rot. Bonds5

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

4-[2,6-dimethyl-4-(2H-tetrazol-5-ylamino)phenoxy]-2-methylsulfonylphenol (PubChem CID 18433422) has the molecular formula C16H17N5O4S and a molecular weight of 375.41 g/mol. Its IUPAC name is 4-[2,6-dimethyl-4-(2H-tetrazol-5-ylamino)phenoxy]-2-methylsulfonylphenol.

Molecular Properties

Compound Name4-[2,6-dimethyl-4-(2H-tetrazol-5-ylamino)phenoxy]-2-methylsulfonylphenol
PubChem CID18433422
Molecular FormulaC16H17N5O4S
Molecular Weight375.41 g/mol
Exact Mass375.10
IUPAC Name4-[2,6-dimethyl-4-(2H-tetrazol-5-ylamino)phenoxy]-2-methylsulfonylphenol
SMILESCc1cc(Nc2nn[nH]n2)cc(C)c1Oc1ccc(O)c(S(C)(=O)=O)c1
InChIInChI=1S/C16H17N5O4S/c1-9-6-11(17-16-18-20-21-19-16)7-10(2)15(9)25-12-4-5-13(22)14(8-12)26(3,23)24/h4-8,22H,1-3H3,(H2,17,18,19,20,21)
InChIKeyCNMJBAUJRZUBNX-UHFFFAOYSA-N
XLogP2.46
TPSA130.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.41
LogP ≤ 52.46
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-methylsulfonylphenol?
The IUPAC name of 4-[2,6-dimethyl-4-(2H-tetrazol-5-ylamino)phenoxy]-2-methylsulfonylphenol (CID 18433422) is 4-[2,6-dimethyl-4-(2H-tetrazol-5-ylamino)phenoxy]-2-methylsulfonylphenol.
What is the SMILES notation for 4-[2,6-dimethyl-4-(2H-tetrazol-5-ylamino)phenoxy]-2-methylsulfonylphenol?
The canonical SMILES for 4-[2,6-dimethyl-4-(2H-tetrazol-5-ylamino)phenoxy]-2-methylsulfonylphenol is Cc1cc(Nc2nn[nH]n2)cc(C)c1Oc1ccc(O)c(S(C)(=O)=O)c1.
What is the InChIKey of 4-[2,6-dimethyl-4-(2H-tetrazol-5-ylamino)phenoxy]-2-methylsulfonylphenol?
The InChIKey is CNMJBAUJRZUBNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O4S/c1-9-6-11(17-16-18-20-21-19-16)7-10(2)15(9)25-12-4-5-13(22)14(8-12)26(3,23)24/h4-8,22H,1-3H3,(H2,17,18,19,20,21).
What are the key properties of 4-[2,6-dimethyl-4-(2H-tetrazol-5-ylamino)phenoxy]-2-methylsulfonylphenol?
4-[2,6-dimethyl-4-(2H-tetrazol-5-ylamino)phenoxy]-2-methylsulfonylphenol has a molecular weight of 375.41 g/mol, XLogP of 2.46, 5 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-methylsulfonylphenol is sourced from PubChem (CID 18433422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).