1-(4-chlorophenyl)sulfonyl-4-[1-hydroxy-3-oxo-3-(2H-tetrazol-5-yl)prop-1-enyl]pyrrole-2-carboxylic acid

C15H10ClN5O6S — CID 69138942

IUPAC1-(4-chlorophenyl)sulfonyl-4-[1-hydroxy-3-oxo-3-(2H-tetrazol-5-yl)prop-1-enyl]pyrrole-2-carboxylic acid
SMILESO=C(C=C(O)c1cc(C(=O)O)n(S(=O)(=O)c2ccc(Cl)cc2)c1)c1nn[nH]n1
InChIInChI=1S/C15H10ClN5O6S/c16-9-1-3-10(4-2-9)28(26,27)21-7-8(5-11(21)15(24)25)12(22)6-13(23)14-17-19-20-18-14/h1-7,22H,(H,24,25)(H,17,18,19,20)
InChIKeySGDSLEYYSAURBP-UHFFFAOYSA-N
MW423.79 g/mol
LogP1.37
Rot. Bonds6

About 1-(4-chlorophenyl)sulfonyl-4-[1-hydroxy-3-oxo-3-(2H-tetrazol-5-yl)prop-1-enyl]pyrrole-2-carboxylic acid

1-(4-chlorophenyl)sulfonyl-4-[1-hydroxy-3-oxo-3-(2H-tetrazol-5-yl)prop-1-enyl]pyrrole-2-carboxylic acid (PubChem CID 69138942) has the molecular formula C15H10ClN5O6S and a molecular weight of 423.79 g/mol. Its IUPAC name is 1-(4-chlorophenyl)sulfonyl-4-[1-hydroxy-3-oxo-3-(2H-tetrazol-5-yl)prop-1-enyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-(4-chlorophenyl)sulfonyl-4-[1-hydroxy-3-oxo-3-(2H-tetrazol-5-yl)prop-1-enyl]pyrrole-2-carboxylic acid
PubChem CID69138942
Molecular FormulaC15H10ClN5O6S
Molecular Weight423.79 g/mol
Exact Mass423.00
IUPAC Name1-(4-chlorophenyl)sulfonyl-4-[1-hydroxy-3-oxo-3-(2H-tetrazol-5-yl)prop-1-enyl]pyrrole-2-carboxylic acid
SMILESO=C(C=C(O)c1cc(C(=O)O)n(S(=O)(=O)c2ccc(Cl)cc2)c1)c1nn[nH]n1
InChIInChI=1S/C15H10ClN5O6S/c16-9-1-3-10(4-2-9)28(26,27)21-7-8(5-11(21)15(24)25)12(22)6-13(23)14-17-19-20-18-14/h1-7,22H,(H,24,25)(H,17,18,19,20)
InChIKeySGDSLEYYSAURBP-UHFFFAOYSA-N
XLogP1.37
TPSA168.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.79
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-fluorophenyl)sulfonyl-4-[1-hydroxy-3-oxo-3-(1H-1,2,4-triazol-5-yl)prop-1-enyl]pyrrole-2-carboxylic acid
CID 69137921
ethyl 1-(4-fluorophenyl)sulfonyl-4-[1-hydroxy-3-oxo-3-(2H-tetrazol-5-yl)prop-1-enyl]pyrrole-2-carboxylate
CID 69140308
1-(4-fluorophenyl)sulfonyl-4-[1-hydroxy-3-oxo-3-(2H-tetrazol-5-yl)prop-1-enyl]pyrrole-2-carboxylic acid
CID 69140615
1-(4-fluorophenyl)sulfonyl-5-[3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-enoyl]pyrrole-3-carboxylic acid
CID 69141817
3-[5-benzoyl-1-(4-chlorophenyl)sulfonylpyrrol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 69138123
1-[1-(4-chlorophenyl)sulfonylpyrrol-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 69138491
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
1-(4-chlorophenyl)sulfonyl-5-[3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-enoyl]pyrrole-3-carboxylic acid
CID 69140017
1-(4-chlorophenyl)sulfonyl-5-[3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-enoyl]pyrrole-3-carboxylic acid
CID 69140284
3-[1-(4-chlorophenyl)sulfonylpyrrol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 69141316
1-(4-chlorophenyl)sulfonyl-4-[1-hydroxy-3-oxo-3-(1H-1,2,4-triazol-5-yl)prop-1-enyl]pyrrole-2-carboxylic acid
CID 69141434

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)sulfonyl-4-[1-hydroxy-3-oxo-3-(2H-tetrazol-5-yl)prop-1-enyl]pyrrole-2-carboxylic acid?
The IUPAC name of 1-(4-chlorophenyl)sulfonyl-4-[1-hydroxy-3-oxo-3-(2H-tetrazol-5-yl)prop-1-enyl]pyrrole-2-carboxylic acid (CID 69138942) is 1-(4-chlorophenyl)sulfonyl-4-[1-hydroxy-3-oxo-3-(2H-tetrazol-5-yl)prop-1-enyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-(4-chlorophenyl)sulfonyl-4-[1-hydroxy-3-oxo-3-(2H-tetrazol-5-yl)prop-1-enyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 1-(4-chlorophenyl)sulfonyl-4-[1-hydroxy-3-oxo-3-(2H-tetrazol-5-yl)prop-1-enyl]pyrrole-2-carboxylic acid is O=C(C=C(O)c1cc(C(=O)O)n(S(=O)(=O)c2ccc(Cl)cc2)c1)c1nn[nH]n1.
What is the InChIKey of 1-(4-chlorophenyl)sulfonyl-4-[1-hydroxy-3-oxo-3-(2H-tetrazol-5-yl)prop-1-enyl]pyrrole-2-carboxylic acid?
The InChIKey is SGDSLEYYSAURBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClN5O6S/c16-9-1-3-10(4-2-9)28(26,27)21-7-8(5-11(21)15(24)25)12(22)6-13(23)14-17-19-20-18-14/h1-7,22H,(H,24,25)(H,17,18,19,20).
What are the key properties of 1-(4-chlorophenyl)sulfonyl-4-[1-hydroxy-3-oxo-3-(2H-tetrazol-5-yl)prop-1-enyl]pyrrole-2-carboxylic acid?
1-(4-chlorophenyl)sulfonyl-4-[1-hydroxy-3-oxo-3-(2H-tetrazol-5-yl)prop-1-enyl]pyrrole-2-carboxylic acid has a molecular weight of 423.79 g/mol, XLogP of 1.37, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)sulfonyl-4-[1-hydroxy-3-oxo-3-(2H-tetrazol-5-yl)prop-1-enyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 69138942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).