4-ethoxy-5-(pyridin-2-ylmethyl)-5-[[4-(2H-tetrazol-5-yl)phenyl]methyl]cyclohexa-1,3-diene-1-sulfonamide

C22H24N6O3S — CID 68641758

IUPAC4-ethoxy-5-(pyridin-2-ylmethyl)-5-[[4-(2H-tetrazol-5-yl)phenyl]methyl]cyclohexa-1,3-diene-1-sulfonamide
SMILESCCOC1=CC=C(S(N)(=O)=O)CC1(Cc1ccc(-c2nn[nH]n2)cc1)Cc1ccccn1
InChIInChI=1S/C22H24N6O3S/c1-2-31-20-11-10-19(32(23,29)30)15-22(20,14-18-5-3-4-12-24-18)13-16-6-8-17(9-7-16)21-25-27-28-26-21/h3-12H,2,13-15H2,1H3,(H2,23,29,30)(H,25,26,27,28)
InChIKeyBIFMHABKGMKIMC-UHFFFAOYSA-N
MW452.54 g/mol
LogP2.53
Rot. Bonds8

About 4-ethoxy-5-(pyridin-2-ylmethyl)-5-[[4-(2H-tetrazol-5-yl)phenyl]methyl]cyclohexa-1,3-diene-1-sulfonamide

4-ethoxy-5-(pyridin-2-ylmethyl)-5-[[4-(2H-tetrazol-5-yl)phenyl]methyl]cyclohexa-1,3-diene-1-sulfonamide (PubChem CID 68641758) has the molecular formula C22H24N6O3S and a molecular weight of 452.54 g/mol. Its IUPAC name is 4-ethoxy-5-(pyridin-2-ylmethyl)-5-[[4-(2H-tetrazol-5-yl)phenyl]methyl]cyclohexa-1,3-diene-1-sulfonamide.

Molecular Properties

Compound Name4-ethoxy-5-(pyridin-2-ylmethyl)-5-[[4-(2H-tetrazol-5-yl)phenyl]methyl]cyclohexa-1,3-diene-1-sulfonamide
PubChem CID68641758
Molecular FormulaC22H24N6O3S
Molecular Weight452.54 g/mol
Exact Mass452.16
IUPAC Name4-ethoxy-5-(pyridin-2-ylmethyl)-5-[[4-(2H-tetrazol-5-yl)phenyl]methyl]cyclohexa-1,3-diene-1-sulfonamide
SMILESCCOC1=CC=C(S(N)(=O)=O)CC1(Cc1ccc(-c2nn[nH]n2)cc1)Cc1ccccn1
InChIInChI=1S/C22H24N6O3S/c1-2-31-20-11-10-19(32(23,29)30)15-22(20,14-18-5-3-4-12-24-18)13-16-6-8-17(9-7-16)21-25-27-28-26-21/h3-12H,2,13-15H2,1H3,(H2,23,29,30)(H,25,26,27,28)
InChIKeyBIFMHABKGMKIMC-UHFFFAOYSA-N
XLogP2.53
TPSA136.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-5-(pyridin-2-ylmethyl)-5-[[4-(2H-tetrazol-5-yl)phenyl]methyl]cyclohexa-1,3-diene-1-sulfonamide?
The IUPAC name of 4-ethoxy-5-(pyridin-2-ylmethyl)-5-[[4-(2H-tetrazol-5-yl)phenyl]methyl]cyclohexa-1,3-diene-1-sulfonamide (CID 68641758) is 4-ethoxy-5-(pyridin-2-ylmethyl)-5-[[4-(2H-tetrazol-5-yl)phenyl]methyl]cyclohexa-1,3-diene-1-sulfonamide.
What is the SMILES notation for 4-ethoxy-5-(pyridin-2-ylmethyl)-5-[[4-(2H-tetrazol-5-yl)phenyl]methyl]cyclohexa-1,3-diene-1-sulfonamide?
The canonical SMILES for 4-ethoxy-5-(pyridin-2-ylmethyl)-5-[[4-(2H-tetrazol-5-yl)phenyl]methyl]cyclohexa-1,3-diene-1-sulfonamide is CCOC1=CC=C(S(N)(=O)=O)CC1(Cc1ccc(-c2nn[nH]n2)cc1)Cc1ccccn1.
What is the InChIKey of 4-ethoxy-5-(pyridin-2-ylmethyl)-5-[[4-(2H-tetrazol-5-yl)phenyl]methyl]cyclohexa-1,3-diene-1-sulfonamide?
The InChIKey is BIFMHABKGMKIMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O3S/c1-2-31-20-11-10-19(32(23,29)30)15-22(20,14-18-5-3-4-12-24-18)13-16-6-8-17(9-7-16)21-25-27-28-26-21/h3-12H,2,13-15H2,1H3,(H2,23,29,30)(H,25,26,27,28).
What are the key properties of 4-ethoxy-5-(pyridin-2-ylmethyl)-5-[[4-(2H-tetrazol-5-yl)phenyl]methyl]cyclohexa-1,3-diene-1-sulfonamide?
4-ethoxy-5-(pyridin-2-ylmethyl)-5-[[4-(2H-tetrazol-5-yl)phenyl]methyl]cyclohexa-1,3-diene-1-sulfonamide has a molecular weight of 452.54 g/mol, XLogP of 2.53, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-5-(pyridin-2-ylmethyl)-5-[[4-(2H-tetrazol-5-yl)phenyl]methyl]cyclohexa-1,3-diene-1-sulfonamide is sourced from PubChem (CID 68641758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).