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

C18H17Cl2N5O4S — CID 10162273

IUPAC2-(cyclobutylmethylsulfonyl)-4-[2,6-dichloro-4-(2H-tetrazol-5-ylamino)phenoxy]phenol
SMILESO=S(=O)(CC1CCC1)c1cc(Oc2c(Cl)cc(Nc3nn[nH]n3)cc2Cl)ccc1O
InChIInChI=1S/C18H17Cl2N5O4S/c19-13-6-11(21-18-22-24-25-23-18)7-14(20)17(13)29-12-4-5-15(26)16(8-12)30(27,28)9-10-2-1-3-10/h4-8,10,26H,1-3,9H2,(H2,21,22,23,24,25)
InChIKeyFCGWIPFZVGZWEP-UHFFFAOYSA-N
MW470.34 g/mol
LogP4.32
Rot. Bonds7

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

2-(cyclobutylmethylsulfonyl)-4-[2,6-dichloro-4-(2H-tetrazol-5-ylamino)phenoxy]phenol (PubChem CID 10162273) has the molecular formula C18H17Cl2N5O4S and a molecular weight of 470.34 g/mol. Its IUPAC name is 2-(cyclobutylmethylsulfonyl)-4-[2,6-dichloro-4-(2H-tetrazol-5-ylamino)phenoxy]phenol.

Molecular Properties

Compound Name2-(cyclobutylmethylsulfonyl)-4-[2,6-dichloro-4-(2H-tetrazol-5-ylamino)phenoxy]phenol
PubChem CID10162273
Molecular FormulaC18H17Cl2N5O4S
Molecular Weight470.34 g/mol
Exact Mass469.04
IUPAC Name2-(cyclobutylmethylsulfonyl)-4-[2,6-dichloro-4-(2H-tetrazol-5-ylamino)phenoxy]phenol
SMILESO=S(=O)(CC1CCC1)c1cc(Oc2c(Cl)cc(Nc3nn[nH]n3)cc2Cl)ccc1O
InChIInChI=1S/C18H17Cl2N5O4S/c19-13-6-11(21-18-22-24-25-23-18)7-14(20)17(13)29-12-4-5-15(26)16(8-12)30(27,28)9-10-2-1-3-10/h4-8,10,26H,1-3,9H2,(H2,21,22,23,24,25)
InChIKeyFCGWIPFZVGZWEP-UHFFFAOYSA-N
XLogP4.32
TPSA130.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.34
LogP ≤ 54.32
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-dichloro-4-(2H-tetrazol-5-ylamino)phenoxy]phenol?
The IUPAC name of 2-(cyclobutylmethylsulfonyl)-4-[2,6-dichloro-4-(2H-tetrazol-5-ylamino)phenoxy]phenol (CID 10162273) is 2-(cyclobutylmethylsulfonyl)-4-[2,6-dichloro-4-(2H-tetrazol-5-ylamino)phenoxy]phenol.
What is the SMILES notation for 2-(cyclobutylmethylsulfonyl)-4-[2,6-dichloro-4-(2H-tetrazol-5-ylamino)phenoxy]phenol?
The canonical SMILES for 2-(cyclobutylmethylsulfonyl)-4-[2,6-dichloro-4-(2H-tetrazol-5-ylamino)phenoxy]phenol is O=S(=O)(CC1CCC1)c1cc(Oc2c(Cl)cc(Nc3nn[nH]n3)cc2Cl)ccc1O.
What is the InChIKey of 2-(cyclobutylmethylsulfonyl)-4-[2,6-dichloro-4-(2H-tetrazol-5-ylamino)phenoxy]phenol?
The InChIKey is FCGWIPFZVGZWEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N5O4S/c19-13-6-11(21-18-22-24-25-23-18)7-14(20)17(13)29-12-4-5-15(26)16(8-12)30(27,28)9-10-2-1-3-10/h4-8,10,26H,1-3,9H2,(H2,21,22,23,24,25).
What are the key properties of 2-(cyclobutylmethylsulfonyl)-4-[2,6-dichloro-4-(2H-tetrazol-5-ylamino)phenoxy]phenol?
2-(cyclobutylmethylsulfonyl)-4-[2,6-dichloro-4-(2H-tetrazol-5-ylamino)phenoxy]phenol has a molecular weight of 470.34 g/mol, XLogP of 4.32, 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-dichloro-4-(2H-tetrazol-5-ylamino)phenoxy]phenol is sourced from PubChem (CID 10162273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).