2-fluoro-N-[2-[3-(2-methylphenyl)-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]ethyl]benzenesulfonamide

C29H30FN5O4S — CID 59292655

IUPAC2-fluoro-N-[2-[3-(2-methylphenyl)-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]ethyl]benzenesulfonamide
SMILESCc1ccccc1-n1c(-c2ccccc2)c(C(=O)N2CCNCC2)n(CCNS(=O)(=O)c2ccccc2F)c1=O
InChIInChI=1S/C29H30FN5O4S/c1-21-9-5-7-13-24(21)35-26(22-10-3-2-4-11-22)27(28(36)33-18-15-31-16-19-33)34(29(35)37)20-17-32-40(38,39)25-14-8-6-12-23(25)30/h2-14,31-32H,15-20H2,1H3
InChIKeyXYKXTAWIOBBUFP-UHFFFAOYSA-N
MW563.66 g/mol
LogP2.78
Rot. Bonds8

About 2-fluoro-N-[2-[3-(2-methylphenyl)-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]ethyl]benzenesulfonamide

2-fluoro-N-[2-[3-(2-methylphenyl)-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]ethyl]benzenesulfonamide (PubChem CID 59292655) has the molecular formula C29H30FN5O4S and a molecular weight of 563.66 g/mol. Its IUPAC name is 2-fluoro-N-[2-[3-(2-methylphenyl)-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name2-fluoro-N-[2-[3-(2-methylphenyl)-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]ethyl]benzenesulfonamide
PubChem CID59292655
Molecular FormulaC29H30FN5O4S
Molecular Weight563.66 g/mol
Exact Mass563.20
IUPAC Name2-fluoro-N-[2-[3-(2-methylphenyl)-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]ethyl]benzenesulfonamide
SMILESCc1ccccc1-n1c(-c2ccccc2)c(C(=O)N2CCNCC2)n(CCNS(=O)(=O)c2ccccc2F)c1=O
InChIInChI=1S/C29H30FN5O4S/c1-21-9-5-7-13-24(21)35-26(22-10-3-2-4-11-22)27(28(36)33-18-15-31-16-19-33)34(29(35)37)20-17-32-40(38,39)25-14-8-6-12-23(25)30/h2-14,31-32H,15-20H2,1H3
InChIKeyXYKXTAWIOBBUFP-UHFFFAOYSA-N
XLogP2.78
TPSA105.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.66
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[2-[3-(2-methylphenyl)-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]ethyl]benzenesulfonamide?
The IUPAC name of 2-fluoro-N-[2-[3-(2-methylphenyl)-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]ethyl]benzenesulfonamide (CID 59292655) is 2-fluoro-N-[2-[3-(2-methylphenyl)-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]ethyl]benzenesulfonamide.
What is the SMILES notation for 2-fluoro-N-[2-[3-(2-methylphenyl)-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]ethyl]benzenesulfonamide?
The canonical SMILES for 2-fluoro-N-[2-[3-(2-methylphenyl)-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]ethyl]benzenesulfonamide is Cc1ccccc1-n1c(-c2ccccc2)c(C(=O)N2CCNCC2)n(CCNS(=O)(=O)c2ccccc2F)c1=O.
What is the InChIKey of 2-fluoro-N-[2-[3-(2-methylphenyl)-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]ethyl]benzenesulfonamide?
The InChIKey is XYKXTAWIOBBUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN5O4S/c1-21-9-5-7-13-24(21)35-26(22-10-3-2-4-11-22)27(28(36)33-18-15-31-16-19-33)34(29(35)37)20-17-32-40(38,39)25-14-8-6-12-23(25)30/h2-14,31-32H,15-20H2,1H3.
What are the key properties of 2-fluoro-N-[2-[3-(2-methylphenyl)-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]ethyl]benzenesulfonamide?
2-fluoro-N-[2-[3-(2-methylphenyl)-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]ethyl]benzenesulfonamide has a molecular weight of 563.66 g/mol, XLogP of 2.78, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[2-[3-(2-methylphenyl)-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]ethyl]benzenesulfonamide is sourced from PubChem (CID 59292655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).