3-[5-(4-chlorophenyl)sulfonyl-1H-pyrrol-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione

C14H10ClN5O4S — CID 69137708

IUPAC3-[5-(4-chlorophenyl)sulfonyl-1H-pyrrol-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
SMILESO=C(Cc1c[nH]c(S(=O)(=O)c2ccc(Cl)cc2)c1)C(=O)c1nn[nH]n1
InChIInChI=1S/C14H10ClN5O4S/c15-9-1-3-10(4-2-9)25(23,24)12-6-8(7-16-12)5-11(21)13(22)14-17-19-20-18-14/h1-4,6-7,16H,5H2,(H,17,18,19,20)
InChIKeyVHHOOGYVXFVIDW-UHFFFAOYSA-N
MW379.79 g/mol
LogP1.01
Rot. Bonds6

About 3-[5-(4-chlorophenyl)sulfonyl-1H-pyrrol-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione

3-[5-(4-chlorophenyl)sulfonyl-1H-pyrrol-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione (PubChem CID 69137708) has the molecular formula C14H10ClN5O4S and a molecular weight of 379.79 g/mol. Its IUPAC name is 3-[5-(4-chlorophenyl)sulfonyl-1H-pyrrol-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione.

Molecular Properties

Compound Name3-[5-(4-chlorophenyl)sulfonyl-1H-pyrrol-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
PubChem CID69137708
Molecular FormulaC14H10ClN5O4S
Molecular Weight379.79 g/mol
Exact Mass379.01
IUPAC Name3-[5-(4-chlorophenyl)sulfonyl-1H-pyrrol-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
SMILESO=C(Cc1c[nH]c(S(=O)(=O)c2ccc(Cl)cc2)c1)C(=O)c1nn[nH]n1
InChIInChI=1S/C14H10ClN5O4S/c15-9-1-3-10(4-2-9)25(23,24)12-6-8(7-16-12)5-11(21)13(22)14-17-19-20-18-14/h1-4,6-7,16H,5H2,(H,17,18,19,20)
InChIKeyVHHOOGYVXFVIDW-UHFFFAOYSA-N
XLogP1.01
TPSA138.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.79
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-chlorophenyl)sulfonyl-1H-pyrrol-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione?
The IUPAC name of 3-[5-(4-chlorophenyl)sulfonyl-1H-pyrrol-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione (CID 69137708) is 3-[5-(4-chlorophenyl)sulfonyl-1H-pyrrol-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione.
What is the SMILES notation for 3-[5-(4-chlorophenyl)sulfonyl-1H-pyrrol-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione?
The canonical SMILES for 3-[5-(4-chlorophenyl)sulfonyl-1H-pyrrol-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione is O=C(Cc1c[nH]c(S(=O)(=O)c2ccc(Cl)cc2)c1)C(=O)c1nn[nH]n1.
What is the InChIKey of 3-[5-(4-chlorophenyl)sulfonyl-1H-pyrrol-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione?
The InChIKey is VHHOOGYVXFVIDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN5O4S/c15-9-1-3-10(4-2-9)25(23,24)12-6-8(7-16-12)5-11(21)13(22)14-17-19-20-18-14/h1-4,6-7,16H,5H2,(H,17,18,19,20).
What are the key properties of 3-[5-(4-chlorophenyl)sulfonyl-1H-pyrrol-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione?
3-[5-(4-chlorophenyl)sulfonyl-1H-pyrrol-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione has a molecular weight of 379.79 g/mol, XLogP of 1.01, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-chlorophenyl)sulfonyl-1H-pyrrol-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione is sourced from PubChem (CID 69137708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).