4-[3-cyano-2-[(E)-(2-fluorophenyl)methylideneamino]-4-phenylpyrrol-1-yl]benzenesulfonamide

C24H17FN4O2S — CID 11845921

IUPAC4-[3-cyano-2-[(E)-(2-fluorophenyl)methylideneamino]-4-phenylpyrrol-1-yl]benzenesulfonamide
SMILESN#Cc1c(-c2ccccc2)cn(-c2ccc(S(N)(=O)=O)cc2)c1/N=C/c1ccccc1F
InChIInChI=1S/C24H17FN4O2S/c25-23-9-5-4-8-18(23)15-28-24-21(14-26)22(17-6-2-1-3-7-17)16-29(24)19-10-12-20(13-11-19)32(27,30)31/h1-13,15-16H,(H2,27,30,31)/b28-15+
InChIKeySXPGSZRDNHRRGE-RWPZCVJISA-N
MW444.49 g/mol
LogP4.55
Rot. Bonds5

About 4-[3-cyano-2-[(E)-(2-fluorophenyl)methylideneamino]-4-phenylpyrrol-1-yl]benzenesulfonamide

4-[3-cyano-2-[(E)-(2-fluorophenyl)methylideneamino]-4-phenylpyrrol-1-yl]benzenesulfonamide (PubChem CID 11845921) has the molecular formula C24H17FN4O2S and a molecular weight of 444.49 g/mol. Its IUPAC name is 4-[3-cyano-2-[(E)-(2-fluorophenyl)methylideneamino]-4-phenylpyrrol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[3-cyano-2-[(E)-(2-fluorophenyl)methylideneamino]-4-phenylpyrrol-1-yl]benzenesulfonamide
PubChem CID11845921
Molecular FormulaC24H17FN4O2S
Molecular Weight444.49 g/mol
Exact Mass444.11
IUPAC Name4-[3-cyano-2-[(E)-(2-fluorophenyl)methylideneamino]-4-phenylpyrrol-1-yl]benzenesulfonamide
SMILESN#Cc1c(-c2ccccc2)cn(-c2ccc(S(N)(=O)=O)cc2)c1/N=C/c1ccccc1F
InChIInChI=1S/C24H17FN4O2S/c25-23-9-5-4-8-18(23)15-28-24-21(14-26)22(17-6-2-1-3-7-17)16-29(24)19-10-12-20(13-11-19)32(27,30)31/h1-13,15-16H,(H2,27,30,31)/b28-15+
InChIKeySXPGSZRDNHRRGE-RWPZCVJISA-N
XLogP4.55
TPSA101.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-cyano-2-[(E)-(2-fluorophenyl)methylideneamino]-4-phenylpyrrol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[3-cyano-2-[(E)-(2-fluorophenyl)methylideneamino]-4-phenylpyrrol-1-yl]benzenesulfonamide (CID 11845921) is 4-[3-cyano-2-[(E)-(2-fluorophenyl)methylideneamino]-4-phenylpyrrol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[3-cyano-2-[(E)-(2-fluorophenyl)methylideneamino]-4-phenylpyrrol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[3-cyano-2-[(E)-(2-fluorophenyl)methylideneamino]-4-phenylpyrrol-1-yl]benzenesulfonamide is N#Cc1c(-c2ccccc2)cn(-c2ccc(S(N)(=O)=O)cc2)c1/N=C/c1ccccc1F.
What is the InChIKey of 4-[3-cyano-2-[(E)-(2-fluorophenyl)methylideneamino]-4-phenylpyrrol-1-yl]benzenesulfonamide?
The InChIKey is SXPGSZRDNHRRGE-RWPZCVJISA-N. The full InChI is InChI=1S/C24H17FN4O2S/c25-23-9-5-4-8-18(23)15-28-24-21(14-26)22(17-6-2-1-3-7-17)16-29(24)19-10-12-20(13-11-19)32(27,30)31/h1-13,15-16H,(H2,27,30,31)/b28-15+.
What are the key properties of 4-[3-cyano-2-[(E)-(2-fluorophenyl)methylideneamino]-4-phenylpyrrol-1-yl]benzenesulfonamide?
4-[3-cyano-2-[(E)-(2-fluorophenyl)methylideneamino]-4-phenylpyrrol-1-yl]benzenesulfonamide has a molecular weight of 444.49 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-cyano-2-[(E)-(2-fluorophenyl)methylideneamino]-4-phenylpyrrol-1-yl]benzenesulfonamide is sourced from PubChem (CID 11845921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).