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

C21H25N5O4S — CID 10203829

IUPAC2-(cyclopentylmethylsulfonyl)-4-[2,6-dimethyl-4-(2H-tetrazol-5-ylamino)phenoxy]phenol
SMILESCc1cc(Nc2nn[nH]n2)cc(C)c1Oc1ccc(O)c(S(=O)(=O)CC2CCCC2)c1
InChIInChI=1S/C21H25N5O4S/c1-13-9-16(22-21-23-25-26-24-21)10-14(2)20(13)30-17-7-8-18(27)19(11-17)31(28,29)12-15-5-3-4-6-15/h7-11,15,27H,3-6,12H2,1-2H3,(H2,22,23,24,25,26)
InChIKeyIBXYPFZHRBYRDE-UHFFFAOYSA-N
MW443.53 g/mol
LogP4.02
Rot. Bonds7

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

2-(cyclopentylmethylsulfonyl)-4-[2,6-dimethyl-4-(2H-tetrazol-5-ylamino)phenoxy]phenol (PubChem CID 10203829) has the molecular formula C21H25N5O4S and a molecular weight of 443.53 g/mol. Its IUPAC name is 2-(cyclopentylmethylsulfonyl)-4-[2,6-dimethyl-4-(2H-tetrazol-5-ylamino)phenoxy]phenol.

Molecular Properties

Compound Name2-(cyclopentylmethylsulfonyl)-4-[2,6-dimethyl-4-(2H-tetrazol-5-ylamino)phenoxy]phenol
PubChem CID10203829
Molecular FormulaC21H25N5O4S
Molecular Weight443.53 g/mol
Exact Mass443.16
IUPAC Name2-(cyclopentylmethylsulfonyl)-4-[2,6-dimethyl-4-(2H-tetrazol-5-ylamino)phenoxy]phenol
SMILESCc1cc(Nc2nn[nH]n2)cc(C)c1Oc1ccc(O)c(S(=O)(=O)CC2CCCC2)c1
InChIInChI=1S/C21H25N5O4S/c1-13-9-16(22-21-23-25-26-24-21)10-14(2)20(13)30-17-7-8-18(27)19(11-17)31(28,29)12-15-5-3-4-6-15/h7-11,15,27H,3-6,12H2,1-2H3,(H2,22,23,24,25,26)
InChIKeyIBXYPFZHRBYRDE-UHFFFAOYSA-N
XLogP4.02
TPSA130.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopentylmethylsulfonyl)-4-[2,6-dimethyl-4-(2H-tetrazol-5-ylamino)phenoxy]phenol?
The IUPAC name of 2-(cyclopentylmethylsulfonyl)-4-[2,6-dimethyl-4-(2H-tetrazol-5-ylamino)phenoxy]phenol (CID 10203829) is 2-(cyclopentylmethylsulfonyl)-4-[2,6-dimethyl-4-(2H-tetrazol-5-ylamino)phenoxy]phenol.
What is the SMILES notation for 2-(cyclopentylmethylsulfonyl)-4-[2,6-dimethyl-4-(2H-tetrazol-5-ylamino)phenoxy]phenol?
The canonical SMILES for 2-(cyclopentylmethylsulfonyl)-4-[2,6-dimethyl-4-(2H-tetrazol-5-ylamino)phenoxy]phenol is Cc1cc(Nc2nn[nH]n2)cc(C)c1Oc1ccc(O)c(S(=O)(=O)CC2CCCC2)c1.
What is the InChIKey of 2-(cyclopentylmethylsulfonyl)-4-[2,6-dimethyl-4-(2H-tetrazol-5-ylamino)phenoxy]phenol?
The InChIKey is IBXYPFZHRBYRDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O4S/c1-13-9-16(22-21-23-25-26-24-21)10-14(2)20(13)30-17-7-8-18(27)19(11-17)31(28,29)12-15-5-3-4-6-15/h7-11,15,27H,3-6,12H2,1-2H3,(H2,22,23,24,25,26).
What are the key properties of 2-(cyclopentylmethylsulfonyl)-4-[2,6-dimethyl-4-(2H-tetrazol-5-ylamino)phenoxy]phenol?
2-(cyclopentylmethylsulfonyl)-4-[2,6-dimethyl-4-(2H-tetrazol-5-ylamino)phenoxy]phenol has a molecular weight of 443.53 g/mol, XLogP of 4.02, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopentylmethylsulfonyl)-4-[2,6-dimethyl-4-(2H-tetrazol-5-ylamino)phenoxy]phenol is sourced from PubChem (CID 10203829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).