(Z)-3-[1-(benzenesulfonyl)-4-[(4-fluorophenyl)methyl]pyrrol-3-yl]-3-hydroxy-1-(1-methyl-1,2,4-triazol-3-yl)prop-2-en-1-one

C23H19FN4O4S — CID 21043615

IUPAC(Z)-3-[1-(benzenesulfonyl)-4-[(4-fluorophenyl)methyl]pyrrol-3-yl]-3-hydroxy-1-(1-methyl-1,2,4-triazol-3-yl)prop-2-en-1-one
SMILESCn1cnc(C(=O)/C=C(\O)c2cn(S(=O)(=O)c3ccccc3)cc2Cc2ccc(F)cc2)n1
InChIInChI=1S/C23H19FN4O4S/c1-27-15-25-23(26-27)22(30)12-21(29)20-14-28(33(31,32)19-5-3-2-4-6-19)13-17(20)11-16-7-9-18(24)10-8-16/h2-10,12-15,29H,11H2,1H3/b21-12-
InChIKeyRMJGIDIYYPJSJW-MTJSOVHGSA-N
MW466.49 g/mol
LogP3.37
Rot. Bonds7

About (Z)-3-[1-(benzenesulfonyl)-4-[(4-fluorophenyl)methyl]pyrrol-3-yl]-3-hydroxy-1-(1-methyl-1,2,4-triazol-3-yl)prop-2-en-1-one

(Z)-3-[1-(benzenesulfonyl)-4-[(4-fluorophenyl)methyl]pyrrol-3-yl]-3-hydroxy-1-(1-methyl-1,2,4-triazol-3-yl)prop-2-en-1-one (PubChem CID 21043615) has the molecular formula C23H19FN4O4S and a molecular weight of 466.49 g/mol. Its IUPAC name is (Z)-3-[1-(benzenesulfonyl)-4-[(4-fluorophenyl)methyl]pyrrol-3-yl]-3-hydroxy-1-(1-methyl-1,2,4-triazol-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-[1-(benzenesulfonyl)-4-[(4-fluorophenyl)methyl]pyrrol-3-yl]-3-hydroxy-1-(1-methyl-1,2,4-triazol-3-yl)prop-2-en-1-one
PubChem CID21043615
Molecular FormulaC23H19FN4O4S
Molecular Weight466.49 g/mol
Exact Mass466.11
IUPAC Name(Z)-3-[1-(benzenesulfonyl)-4-[(4-fluorophenyl)methyl]pyrrol-3-yl]-3-hydroxy-1-(1-methyl-1,2,4-triazol-3-yl)prop-2-en-1-one
SMILESCn1cnc(C(=O)/C=C(\O)c2cn(S(=O)(=O)c3ccccc3)cc2Cc2ccc(F)cc2)n1
InChIInChI=1S/C23H19FN4O4S/c1-27-15-25-23(26-27)22(30)12-21(29)20-14-28(33(31,32)19-5-3-2-4-6-19)13-17(20)11-16-7-9-18(24)10-8-16/h2-10,12-15,29H,11H2,1H3/b21-12-
InChIKeyRMJGIDIYYPJSJW-MTJSOVHGSA-N
XLogP3.37
TPSA107.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[1-(benzenesulfonyl)-4-[(4-fluorophenyl)methyl]pyrrol-3-yl]-3-hydroxy-1-(1-methyl-1,2,4-triazol-3-yl)prop-2-en-1-one?
The IUPAC name of (Z)-3-[1-(benzenesulfonyl)-4-[(4-fluorophenyl)methyl]pyrrol-3-yl]-3-hydroxy-1-(1-methyl-1,2,4-triazol-3-yl)prop-2-en-1-one (CID 21043615) is (Z)-3-[1-(benzenesulfonyl)-4-[(4-fluorophenyl)methyl]pyrrol-3-yl]-3-hydroxy-1-(1-methyl-1,2,4-triazol-3-yl)prop-2-en-1-one.
What is the SMILES notation for (Z)-3-[1-(benzenesulfonyl)-4-[(4-fluorophenyl)methyl]pyrrol-3-yl]-3-hydroxy-1-(1-methyl-1,2,4-triazol-3-yl)prop-2-en-1-one?
The canonical SMILES for (Z)-3-[1-(benzenesulfonyl)-4-[(4-fluorophenyl)methyl]pyrrol-3-yl]-3-hydroxy-1-(1-methyl-1,2,4-triazol-3-yl)prop-2-en-1-one is Cn1cnc(C(=O)/C=C(\O)c2cn(S(=O)(=O)c3ccccc3)cc2Cc2ccc(F)cc2)n1.
What is the InChIKey of (Z)-3-[1-(benzenesulfonyl)-4-[(4-fluorophenyl)methyl]pyrrol-3-yl]-3-hydroxy-1-(1-methyl-1,2,4-triazol-3-yl)prop-2-en-1-one?
The InChIKey is RMJGIDIYYPJSJW-MTJSOVHGSA-N. The full InChI is InChI=1S/C23H19FN4O4S/c1-27-15-25-23(26-27)22(30)12-21(29)20-14-28(33(31,32)19-5-3-2-4-6-19)13-17(20)11-16-7-9-18(24)10-8-16/h2-10,12-15,29H,11H2,1H3/b21-12-.
What are the key properties of (Z)-3-[1-(benzenesulfonyl)-4-[(4-fluorophenyl)methyl]pyrrol-3-yl]-3-hydroxy-1-(1-methyl-1,2,4-triazol-3-yl)prop-2-en-1-one?
(Z)-3-[1-(benzenesulfonyl)-4-[(4-fluorophenyl)methyl]pyrrol-3-yl]-3-hydroxy-1-(1-methyl-1,2,4-triazol-3-yl)prop-2-en-1-one has a molecular weight of 466.49 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[1-(benzenesulfonyl)-4-[(4-fluorophenyl)methyl]pyrrol-3-yl]-3-hydroxy-1-(1-methyl-1,2,4-triazol-3-yl)prop-2-en-1-one is sourced from PubChem (CID 21043615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).