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

C20H23N5O4S — CID 10181042

IUPAC2-(cyclobutylmethylsulfonyl)-4-[2,6-dimethyl-4-(2H-tetrazol-5-ylamino)phenoxy]phenol
SMILESCc1cc(Nc2nn[nH]n2)cc(C)c1Oc1ccc(O)c(S(=O)(=O)CC2CCC2)c1
InChIInChI=1S/C20H23N5O4S/c1-12-8-15(21-20-22-24-25-23-20)9-13(2)19(12)29-16-6-7-17(26)18(10-16)30(27,28)11-14-4-3-5-14/h6-10,14,26H,3-5,11H2,1-2H3,(H2,21,22,23,24,25)
InChIKeyOSHUCTOYNXKYIO-UHFFFAOYSA-N
MW429.50 g/mol
LogP3.63
Rot. Bonds7

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

2-(cyclobutylmethylsulfonyl)-4-[2,6-dimethyl-4-(2H-tetrazol-5-ylamino)phenoxy]phenol (PubChem CID 10181042) has the molecular formula C20H23N5O4S and a molecular weight of 429.50 g/mol. Its IUPAC name is 2-(cyclobutylmethylsulfonyl)-4-[2,6-dimethyl-4-(2H-tetrazol-5-ylamino)phenoxy]phenol.

Molecular Properties

Compound Name2-(cyclobutylmethylsulfonyl)-4-[2,6-dimethyl-4-(2H-tetrazol-5-ylamino)phenoxy]phenol
PubChem CID10181042
Molecular FormulaC20H23N5O4S
Molecular Weight429.50 g/mol
Exact Mass429.15
IUPAC Name2-(cyclobutylmethylsulfonyl)-4-[2,6-dimethyl-4-(2H-tetrazol-5-ylamino)phenoxy]phenol
SMILESCc1cc(Nc2nn[nH]n2)cc(C)c1Oc1ccc(O)c(S(=O)(=O)CC2CCC2)c1
InChIInChI=1S/C20H23N5O4S/c1-12-8-15(21-20-22-24-25-23-20)9-13(2)19(12)29-16-6-7-17(26)18(10-16)30(27,28)11-14-4-3-5-14/h6-10,14,26H,3-5,11H2,1-2H3,(H2,21,22,23,24,25)
InChIKeyOSHUCTOYNXKYIO-UHFFFAOYSA-N
XLogP3.63
TPSA130.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclobutylmethylsulfonyl)-4-[2,6-dimethyl-4-(2H-tetrazol-5-ylamino)phenoxy]phenol?
The IUPAC name of 2-(cyclobutylmethylsulfonyl)-4-[2,6-dimethyl-4-(2H-tetrazol-5-ylamino)phenoxy]phenol (CID 10181042) is 2-(cyclobutylmethylsulfonyl)-4-[2,6-dimethyl-4-(2H-tetrazol-5-ylamino)phenoxy]phenol.
What is the SMILES notation for 2-(cyclobutylmethylsulfonyl)-4-[2,6-dimethyl-4-(2H-tetrazol-5-ylamino)phenoxy]phenol?
The canonical SMILES for 2-(cyclobutylmethylsulfonyl)-4-[2,6-dimethyl-4-(2H-tetrazol-5-ylamino)phenoxy]phenol is Cc1cc(Nc2nn[nH]n2)cc(C)c1Oc1ccc(O)c(S(=O)(=O)CC2CCC2)c1.
What is the InChIKey of 2-(cyclobutylmethylsulfonyl)-4-[2,6-dimethyl-4-(2H-tetrazol-5-ylamino)phenoxy]phenol?
The InChIKey is OSHUCTOYNXKYIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O4S/c1-12-8-15(21-20-22-24-25-23-20)9-13(2)19(12)29-16-6-7-17(26)18(10-16)30(27,28)11-14-4-3-5-14/h6-10,14,26H,3-5,11H2,1-2H3,(H2,21,22,23,24,25).
What are the key properties of 2-(cyclobutylmethylsulfonyl)-4-[2,6-dimethyl-4-(2H-tetrazol-5-ylamino)phenoxy]phenol?
2-(cyclobutylmethylsulfonyl)-4-[2,6-dimethyl-4-(2H-tetrazol-5-ylamino)phenoxy]phenol has a molecular weight of 429.50 g/mol, XLogP of 3.63, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclobutylmethylsulfonyl)-4-[2,6-dimethyl-4-(2H-tetrazol-5-ylamino)phenoxy]phenol is sourced from PubChem (CID 10181042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).