N-benzyl-N-[4-[3-(4-fluorophenyl)pyrrolidine-1-carbonyl]phenyl]-1-methylimidazole-4-sulfonamide

C28H27FN4O3S — CID 46181765

IUPACN-benzyl-N-[4-[3-(4-fluorophenyl)pyrrolidine-1-carbonyl]phenyl]-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)N(Cc2ccccc2)c2ccc(C(=O)N3CCC(c4ccc(F)cc4)C3)cc2)c1
InChIInChI=1S/C28H27FN4O3S/c1-31-19-27(30-20-31)37(35,36)33(17-21-5-3-2-4-6-21)26-13-9-23(10-14-26)28(34)32-16-15-24(18-32)22-7-11-25(29)12-8-22/h2-14,19-20,24H,15-18H2,1H3
InChIKeyGCSUGCKKPUKVRA-UHFFFAOYSA-N
MW518.61 g/mol
LogP4.58
Rot. Bonds7

About N-benzyl-N-[4-[3-(4-fluorophenyl)pyrrolidine-1-carbonyl]phenyl]-1-methylimidazole-4-sulfonamide

N-benzyl-N-[4-[3-(4-fluorophenyl)pyrrolidine-1-carbonyl]phenyl]-1-methylimidazole-4-sulfonamide (PubChem CID 46181765) has the molecular formula C28H27FN4O3S and a molecular weight of 518.61 g/mol. Its IUPAC name is N-benzyl-N-[4-[3-(4-fluorophenyl)pyrrolidine-1-carbonyl]phenyl]-1-methylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-benzyl-N-[4-[3-(4-fluorophenyl)pyrrolidine-1-carbonyl]phenyl]-1-methylimidazole-4-sulfonamide
PubChem CID46181765
Molecular FormulaC28H27FN4O3S
Molecular Weight518.61 g/mol
Exact Mass518.18
IUPAC NameN-benzyl-N-[4-[3-(4-fluorophenyl)pyrrolidine-1-carbonyl]phenyl]-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)N(Cc2ccccc2)c2ccc(C(=O)N3CCC(c4ccc(F)cc4)C3)cc2)c1
InChIInChI=1S/C28H27FN4O3S/c1-31-19-27(30-20-31)37(35,36)33(17-21-5-3-2-4-6-21)26-13-9-23(10-14-26)28(34)32-16-15-24(18-32)22-7-11-25(29)12-8-22/h2-14,19-20,24H,15-18H2,1H3
InChIKeyGCSUGCKKPUKVRA-UHFFFAOYSA-N
XLogP4.58
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.61
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[4-[3-(4-fluorophenyl)pyrrolidine-1-carbonyl]phenyl]-1-methylimidazole-4-sulfonamide?
The IUPAC name of N-benzyl-N-[4-[3-(4-fluorophenyl)pyrrolidine-1-carbonyl]phenyl]-1-methylimidazole-4-sulfonamide (CID 46181765) is N-benzyl-N-[4-[3-(4-fluorophenyl)pyrrolidine-1-carbonyl]phenyl]-1-methylimidazole-4-sulfonamide.
What is the SMILES notation for N-benzyl-N-[4-[3-(4-fluorophenyl)pyrrolidine-1-carbonyl]phenyl]-1-methylimidazole-4-sulfonamide?
The canonical SMILES for N-benzyl-N-[4-[3-(4-fluorophenyl)pyrrolidine-1-carbonyl]phenyl]-1-methylimidazole-4-sulfonamide is Cn1cnc(S(=O)(=O)N(Cc2ccccc2)c2ccc(C(=O)N3CCC(c4ccc(F)cc4)C3)cc2)c1.
What is the InChIKey of N-benzyl-N-[4-[3-(4-fluorophenyl)pyrrolidine-1-carbonyl]phenyl]-1-methylimidazole-4-sulfonamide?
The InChIKey is GCSUGCKKPUKVRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN4O3S/c1-31-19-27(30-20-31)37(35,36)33(17-21-5-3-2-4-6-21)26-13-9-23(10-14-26)28(34)32-16-15-24(18-32)22-7-11-25(29)12-8-22/h2-14,19-20,24H,15-18H2,1H3.
What are the key properties of N-benzyl-N-[4-[3-(4-fluorophenyl)pyrrolidine-1-carbonyl]phenyl]-1-methylimidazole-4-sulfonamide?
N-benzyl-N-[4-[3-(4-fluorophenyl)pyrrolidine-1-carbonyl]phenyl]-1-methylimidazole-4-sulfonamide has a molecular weight of 518.61 g/mol, XLogP of 4.58, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[4-[3-(4-fluorophenyl)pyrrolidine-1-carbonyl]phenyl]-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 46181765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).