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

C14H10ClN5O4S — CID 69138492

IUPAC3-[1-(4-chlorophenyl)sulfonylpyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
SMILESO=C(Cc1cccn1S(=O)(=O)c1ccc(Cl)cc1)C(=O)c1nn[nH]n1
InChIInChI=1S/C14H10ClN5O4S/c15-9-3-5-11(6-4-9)25(23,24)20-7-1-2-10(20)8-12(21)13(22)14-16-18-19-17-14/h1-7H,8H2,(H,16,17,18,19)
InChIKeyVJFDPEOKDHCRIK-UHFFFAOYSA-N
MW379.79 g/mol
LogP0.89
Rot. Bonds6

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

3-[1-(4-chlorophenyl)sulfonylpyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione (PubChem CID 69138492) has the molecular formula C14H10ClN5O4S and a molecular weight of 379.79 g/mol. Its IUPAC name is 3-[1-(4-chlorophenyl)sulfonylpyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione.

Molecular Properties

Compound Name3-[1-(4-chlorophenyl)sulfonylpyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
PubChem CID69138492
Molecular FormulaC14H10ClN5O4S
Molecular Weight379.79 g/mol
Exact Mass379.01
IUPAC Name3-[1-(4-chlorophenyl)sulfonylpyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
SMILESO=C(Cc1cccn1S(=O)(=O)c1ccc(Cl)cc1)C(=O)c1nn[nH]n1
InChIInChI=1S/C14H10ClN5O4S/c15-9-3-5-11(6-4-9)25(23,24)20-7-1-2-10(20)8-12(21)13(22)14-16-18-19-17-14/h1-7H,8H2,(H,16,17,18,19)
InChIKeyVJFDPEOKDHCRIK-UHFFFAOYSA-N
XLogP0.89
TPSA127.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.79
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Related Compounds

3-[1-(4-fluorophenyl)sulfonylpyrrol-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69138432
3-[1-(4-fluorophenyl)sulfonylpyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69139690
3-[4-(benzenesulfonyl)-1H-pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69138162
3-[3-(4-chlorophenyl)sulfonyl-1H-pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69138387
1-[1-(4-chlorophenyl)sulfonylpyrrol-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 69138491
3-[1-(benzenesulfonyl)pyrrol-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69138959
3-[1-(benzenesulfonyl)pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69139082
3-(1-phenylsulfanylpyrrol-2-yl)-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69139092
1-[1-(4-chlorophenyl)sulfonyl-4-(2-phenylethyl)pyrrol-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 69139364
3-[2-[8-(4-chlorophenyl)sulfonyloctan-4-yl]-1H-pyrrol-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69139400
3-[1-(4-chlorophenyl)sulfonylpyrrol-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69140800
3-[3-[1-(4-chlorophenyl)sulfonyloctan-4-yl]-1H-pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69140879

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-chlorophenyl)sulfonylpyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione?
The IUPAC name of 3-[1-(4-chlorophenyl)sulfonylpyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione (CID 69138492) is 3-[1-(4-chlorophenyl)sulfonylpyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione.
What is the SMILES notation for 3-[1-(4-chlorophenyl)sulfonylpyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione?
The canonical SMILES for 3-[1-(4-chlorophenyl)sulfonylpyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione is O=C(Cc1cccn1S(=O)(=O)c1ccc(Cl)cc1)C(=O)c1nn[nH]n1.
What is the InChIKey of 3-[1-(4-chlorophenyl)sulfonylpyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione?
The InChIKey is VJFDPEOKDHCRIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN5O4S/c15-9-3-5-11(6-4-9)25(23,24)20-7-1-2-10(20)8-12(21)13(22)14-16-18-19-17-14/h1-7H,8H2,(H,16,17,18,19).
What are the key properties of 3-[1-(4-chlorophenyl)sulfonylpyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione?
3-[1-(4-chlorophenyl)sulfonylpyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione has a molecular weight of 379.79 g/mol, XLogP of 0.89, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-chlorophenyl)sulfonylpyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione is sourced from PubChem (CID 69138492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).