2-(cyclobutylmethylsulfonyl)-4-[[5-methyl-7-(2H-tetrazol-5-ylamino)-2,3-dihydro-1H-inden-4-yl]oxy]phenol

C22H25N5O4S — CID 58885511

IUPAC2-(cyclobutylmethylsulfonyl)-4-[[5-methyl-7-(2H-tetrazol-5-ylamino)-2,3-dihydro-1H-inden-4-yl]oxy]phenol
SMILESCc1cc(Nc2nn[nH]n2)c2c(c1Oc1ccc(O)c(S(=O)(=O)CC3CCC3)c1)CCC2
InChIInChI=1S/C22H25N5O4S/c1-13-10-18(23-22-24-26-27-25-22)16-6-3-7-17(16)21(13)31-15-8-9-19(28)20(11-15)32(29,30)12-14-4-2-5-14/h8-11,14,28H,2-7,12H2,1H3,(H2,23,24,25,26,27)
InChIKeyFDKOFZFOXZONAT-UHFFFAOYSA-N
MW455.54 g/mol
LogP3.81
Rot. Bonds7

About 2-(cyclobutylmethylsulfonyl)-4-[[5-methyl-7-(2H-tetrazol-5-ylamino)-2,3-dihydro-1H-inden-4-yl]oxy]phenol

2-(cyclobutylmethylsulfonyl)-4-[[5-methyl-7-(2H-tetrazol-5-ylamino)-2,3-dihydro-1H-inden-4-yl]oxy]phenol (PubChem CID 58885511) has the molecular formula C22H25N5O4S and a molecular weight of 455.54 g/mol. Its IUPAC name is 2-(cyclobutylmethylsulfonyl)-4-[[5-methyl-7-(2H-tetrazol-5-ylamino)-2,3-dihydro-1H-inden-4-yl]oxy]phenol.

Molecular Properties

Compound Name2-(cyclobutylmethylsulfonyl)-4-[[5-methyl-7-(2H-tetrazol-5-ylamino)-2,3-dihydro-1H-inden-4-yl]oxy]phenol
PubChem CID58885511
Molecular FormulaC22H25N5O4S
Molecular Weight455.54 g/mol
Exact Mass455.16
IUPAC Name2-(cyclobutylmethylsulfonyl)-4-[[5-methyl-7-(2H-tetrazol-5-ylamino)-2,3-dihydro-1H-inden-4-yl]oxy]phenol
SMILESCc1cc(Nc2nn[nH]n2)c2c(c1Oc1ccc(O)c(S(=O)(=O)CC3CCC3)c1)CCC2
InChIInChI=1S/C22H25N5O4S/c1-13-10-18(23-22-24-26-27-25-22)16-6-3-7-17(16)21(13)31-15-8-9-19(28)20(11-15)32(29,30)12-14-4-2-5-14/h8-11,14,28H,2-7,12H2,1H3,(H2,23,24,25,26,27)
InChIKeyFDKOFZFOXZONAT-UHFFFAOYSA-N
XLogP3.81
TPSA130.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclobutylmethylsulfonyl)-4-[[5-methyl-7-(2H-tetrazol-5-ylamino)-2,3-dihydro-1H-inden-4-yl]oxy]phenol?
The IUPAC name of 2-(cyclobutylmethylsulfonyl)-4-[[5-methyl-7-(2H-tetrazol-5-ylamino)-2,3-dihydro-1H-inden-4-yl]oxy]phenol (CID 58885511) is 2-(cyclobutylmethylsulfonyl)-4-[[5-methyl-7-(2H-tetrazol-5-ylamino)-2,3-dihydro-1H-inden-4-yl]oxy]phenol.
What is the SMILES notation for 2-(cyclobutylmethylsulfonyl)-4-[[5-methyl-7-(2H-tetrazol-5-ylamino)-2,3-dihydro-1H-inden-4-yl]oxy]phenol?
The canonical SMILES for 2-(cyclobutylmethylsulfonyl)-4-[[5-methyl-7-(2H-tetrazol-5-ylamino)-2,3-dihydro-1H-inden-4-yl]oxy]phenol is Cc1cc(Nc2nn[nH]n2)c2c(c1Oc1ccc(O)c(S(=O)(=O)CC3CCC3)c1)CCC2.
What is the InChIKey of 2-(cyclobutylmethylsulfonyl)-4-[[5-methyl-7-(2H-tetrazol-5-ylamino)-2,3-dihydro-1H-inden-4-yl]oxy]phenol?
The InChIKey is FDKOFZFOXZONAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O4S/c1-13-10-18(23-22-24-26-27-25-22)16-6-3-7-17(16)21(13)31-15-8-9-19(28)20(11-15)32(29,30)12-14-4-2-5-14/h8-11,14,28H,2-7,12H2,1H3,(H2,23,24,25,26,27).
What are the key properties of 2-(cyclobutylmethylsulfonyl)-4-[[5-methyl-7-(2H-tetrazol-5-ylamino)-2,3-dihydro-1H-inden-4-yl]oxy]phenol?
2-(cyclobutylmethylsulfonyl)-4-[[5-methyl-7-(2H-tetrazol-5-ylamino)-2,3-dihydro-1H-inden-4-yl]oxy]phenol has a molecular weight of 455.54 g/mol, XLogP of 3.81, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclobutylmethylsulfonyl)-4-[[5-methyl-7-(2H-tetrazol-5-ylamino)-2,3-dihydro-1H-inden-4-yl]oxy]phenol is sourced from PubChem (CID 58885511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).