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

C20H22ClN5O4S — CID 10115731

IUPAC4-[2-chloro-6-methyl-4-(2H-tetrazol-5-ylamino)phenoxy]-2-(cyclopentylmethylsulfonyl)phenol
SMILESCc1cc(Nc2nn[nH]n2)cc(Cl)c1Oc1ccc(O)c(S(=O)(=O)CC2CCCC2)c1
InChIInChI=1S/C20H22ClN5O4S/c1-12-8-14(22-20-23-25-26-24-20)9-16(21)19(12)30-15-6-7-17(27)18(10-15)31(28,29)11-13-4-2-3-5-13/h6-10,13,27H,2-5,11H2,1H3,(H2,22,23,24,25,26)
InChIKeyDWMOXWXTRKSSBV-UHFFFAOYSA-N
MW463.95 g/mol
LogP4.37
Rot. Bonds7

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

4-[2-chloro-6-methyl-4-(2H-tetrazol-5-ylamino)phenoxy]-2-(cyclopentylmethylsulfonyl)phenol (PubChem CID 10115731) has the molecular formula C20H22ClN5O4S and a molecular weight of 463.95 g/mol. Its IUPAC name is 4-[2-chloro-6-methyl-4-(2H-tetrazol-5-ylamino)phenoxy]-2-(cyclopentylmethylsulfonyl)phenol.

Molecular Properties

Compound Name4-[2-chloro-6-methyl-4-(2H-tetrazol-5-ylamino)phenoxy]-2-(cyclopentylmethylsulfonyl)phenol
PubChem CID10115731
Molecular FormulaC20H22ClN5O4S
Molecular Weight463.95 g/mol
Exact Mass463.11
IUPAC Name4-[2-chloro-6-methyl-4-(2H-tetrazol-5-ylamino)phenoxy]-2-(cyclopentylmethylsulfonyl)phenol
SMILESCc1cc(Nc2nn[nH]n2)cc(Cl)c1Oc1ccc(O)c(S(=O)(=O)CC2CCCC2)c1
InChIInChI=1S/C20H22ClN5O4S/c1-12-8-14(22-20-23-25-26-24-20)9-16(21)19(12)30-15-6-7-17(27)18(10-15)31(28,29)11-13-4-2-3-5-13/h6-10,13,27H,2-5,11H2,1H3,(H2,22,23,24,25,26)
InChIKeyDWMOXWXTRKSSBV-UHFFFAOYSA-N
XLogP4.37
TPSA130.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.95
LogP ≤ 54.37
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-(cyclopentylmethylsulfonyl)phenol?
The IUPAC name of 4-[2-chloro-6-methyl-4-(2H-tetrazol-5-ylamino)phenoxy]-2-(cyclopentylmethylsulfonyl)phenol (CID 10115731) is 4-[2-chloro-6-methyl-4-(2H-tetrazol-5-ylamino)phenoxy]-2-(cyclopentylmethylsulfonyl)phenol.
What is the SMILES notation for 4-[2-chloro-6-methyl-4-(2H-tetrazol-5-ylamino)phenoxy]-2-(cyclopentylmethylsulfonyl)phenol?
The canonical SMILES for 4-[2-chloro-6-methyl-4-(2H-tetrazol-5-ylamino)phenoxy]-2-(cyclopentylmethylsulfonyl)phenol is Cc1cc(Nc2nn[nH]n2)cc(Cl)c1Oc1ccc(O)c(S(=O)(=O)CC2CCCC2)c1.
What is the InChIKey of 4-[2-chloro-6-methyl-4-(2H-tetrazol-5-ylamino)phenoxy]-2-(cyclopentylmethylsulfonyl)phenol?
The InChIKey is DWMOXWXTRKSSBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O4S/c1-12-8-14(22-20-23-25-26-24-20)9-16(21)19(12)30-15-6-7-17(27)18(10-15)31(28,29)11-13-4-2-3-5-13/h6-10,13,27H,2-5,11H2,1H3,(H2,22,23,24,25,26).
What are the key properties of 4-[2-chloro-6-methyl-4-(2H-tetrazol-5-ylamino)phenoxy]-2-(cyclopentylmethylsulfonyl)phenol?
4-[2-chloro-6-methyl-4-(2H-tetrazol-5-ylamino)phenoxy]-2-(cyclopentylmethylsulfonyl)phenol has a molecular weight of 463.95 g/mol, XLogP of 4.37, 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-(cyclopentylmethylsulfonyl)phenol is sourced from PubChem (CID 10115731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).