2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide

C19H20N6O4S2 — CID 4841413

IUPAC2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
SMILESO=C(CSc1nnnn1-c1ccc(O)cc1)Nc1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C19H20N6O4S2/c26-16-8-6-15(7-9-16)25-19(21-22-23-25)30-13-18(27)20-14-4-3-5-17(12-14)31(28,29)24-10-1-2-11-24/h3-9,12,26H,1-2,10-11,13H2,(H,20,27)
InChIKeyNEQZERCJWMXLLJ-UHFFFAOYSA-N
MW460.54 g/mol
LogP1.88
Rot. Bonds7

About 2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide

2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide (PubChem CID 4841413) has the molecular formula C19H20N6O4S2 and a molecular weight of 460.54 g/mol. Its IUPAC name is 2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
PubChem CID4841413
Molecular FormulaC19H20N6O4S2
Molecular Weight460.54 g/mol
Exact Mass460.10
IUPAC Name2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
SMILESO=C(CSc1nnnn1-c1ccc(O)cc1)Nc1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C19H20N6O4S2/c26-16-8-6-15(7-9-16)25-19(21-22-23-25)30-13-18(27)20-14-4-3-5-17(12-14)31(28,29)24-10-1-2-11-24/h3-9,12,26H,1-2,10-11,13H2,(H,20,27)
InChIKeyNEQZERCJWMXLLJ-UHFFFAOYSA-N
XLogP1.88
TPSA130.31 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The IUPAC name of 2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide (CID 4841413) is 2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The canonical SMILES for 2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide is O=C(CSc1nnnn1-c1ccc(O)cc1)Nc1cccc(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of 2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The InChIKey is NEQZERCJWMXLLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O4S2/c26-16-8-6-15(7-9-16)25-19(21-22-23-25)30-13-18(27)20-14-4-3-5-17(12-14)31(28,29)24-10-1-2-11-24/h3-9,12,26H,1-2,10-11,13H2,(H,20,27).
What are the key properties of 2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide?
2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide has a molecular weight of 460.54 g/mol, XLogP of 1.88, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 4841413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).