4-[2-chloro-6-methyl-4-(2H-tetrazol-5-ylamino)phenoxy]-2-(cyclobutylmethylsulfonyl)phenol

C19H20ClN5O4S — CID 10138763

IUPAC4-[2-chloro-6-methyl-4-(2H-tetrazol-5-ylamino)phenoxy]-2-(cyclobutylmethylsulfonyl)phenol
SMILESCc1cc(Nc2nn[nH]n2)cc(Cl)c1Oc1ccc(O)c(S(=O)(=O)CC2CCC2)c1
InChIInChI=1S/C19H20ClN5O4S/c1-11-7-13(21-19-22-24-25-23-19)8-15(20)18(11)29-14-5-6-16(26)17(9-14)30(27,28)10-12-3-2-4-12/h5-9,12,26H,2-4,10H2,1H3,(H2,21,22,23,24,25)
InChIKeyNAJRLHYBNOPBLA-UHFFFAOYSA-N
MW449.92 g/mol
LogP3.98
Rot. Bonds7

About 4-[2-chloro-6-methyl-4-(2H-tetrazol-5-ylamino)phenoxy]-2-(cyclobutylmethylsulfonyl)phenol

4-[2-chloro-6-methyl-4-(2H-tetrazol-5-ylamino)phenoxy]-2-(cyclobutylmethylsulfonyl)phenol (PubChem CID 10138763) has the molecular formula C19H20ClN5O4S and a molecular weight of 449.92 g/mol. Its IUPAC name is 4-[2-chloro-6-methyl-4-(2H-tetrazol-5-ylamino)phenoxy]-2-(cyclobutylmethylsulfonyl)phenol.

Molecular Properties

Compound Name4-[2-chloro-6-methyl-4-(2H-tetrazol-5-ylamino)phenoxy]-2-(cyclobutylmethylsulfonyl)phenol
PubChem CID10138763
Molecular FormulaC19H20ClN5O4S
Molecular Weight449.92 g/mol
Exact Mass449.09
IUPAC Name4-[2-chloro-6-methyl-4-(2H-tetrazol-5-ylamino)phenoxy]-2-(cyclobutylmethylsulfonyl)phenol
SMILESCc1cc(Nc2nn[nH]n2)cc(Cl)c1Oc1ccc(O)c(S(=O)(=O)CC2CCC2)c1
InChIInChI=1S/C19H20ClN5O4S/c1-11-7-13(21-19-22-24-25-23-19)8-15(20)18(11)29-14-5-6-16(26)17(9-14)30(27,28)10-12-3-2-4-12/h5-9,12,26H,2-4,10H2,1H3,(H2,21,22,23,24,25)
InChIKeyNAJRLHYBNOPBLA-UHFFFAOYSA-N
XLogP3.98
TPSA130.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.92
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-6-methyl-4-(2H-tetrazol-5-ylamino)phenoxy]-2-(cyclobutylmethylsulfonyl)phenol?
The IUPAC name of 4-[2-chloro-6-methyl-4-(2H-tetrazol-5-ylamino)phenoxy]-2-(cyclobutylmethylsulfonyl)phenol (CID 10138763) is 4-[2-chloro-6-methyl-4-(2H-tetrazol-5-ylamino)phenoxy]-2-(cyclobutylmethylsulfonyl)phenol.
What is the SMILES notation for 4-[2-chloro-6-methyl-4-(2H-tetrazol-5-ylamino)phenoxy]-2-(cyclobutylmethylsulfonyl)phenol?
The canonical SMILES for 4-[2-chloro-6-methyl-4-(2H-tetrazol-5-ylamino)phenoxy]-2-(cyclobutylmethylsulfonyl)phenol is Cc1cc(Nc2nn[nH]n2)cc(Cl)c1Oc1ccc(O)c(S(=O)(=O)CC2CCC2)c1.
What is the InChIKey of 4-[2-chloro-6-methyl-4-(2H-tetrazol-5-ylamino)phenoxy]-2-(cyclobutylmethylsulfonyl)phenol?
The InChIKey is NAJRLHYBNOPBLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5O4S/c1-11-7-13(21-19-22-24-25-23-19)8-15(20)18(11)29-14-5-6-16(26)17(9-14)30(27,28)10-12-3-2-4-12/h5-9,12,26H,2-4,10H2,1H3,(H2,21,22,23,24,25).
What are the key properties of 4-[2-chloro-6-methyl-4-(2H-tetrazol-5-ylamino)phenoxy]-2-(cyclobutylmethylsulfonyl)phenol?
4-[2-chloro-6-methyl-4-(2H-tetrazol-5-ylamino)phenoxy]-2-(cyclobutylmethylsulfonyl)phenol has a molecular weight of 449.92 g/mol, XLogP of 3.98, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-6-methyl-4-(2H-tetrazol-5-ylamino)phenoxy]-2-(cyclobutylmethylsulfonyl)phenol is sourced from PubChem (CID 10138763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).