[1-(4,5-dibromothiophen-2-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone

C25H24Br2FN3O3S2 — CID 69377935

IUPAC[1-(4,5-dibromothiophen-2-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
SMILESO=C(C1CN(S(=O)(=O)c2cc(Br)c(Br)s2)CC1c1ccccc1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C25H24Br2FN3O3S2/c26-20-14-23(35-24(20)27)36(33,34)31-15-18(17-6-2-1-3-7-17)19(16-31)25(32)30-12-10-29(11-13-30)22-9-5-4-8-21(22)28/h1-9,14,18-19H,10-13,15-16H2
InChIKeyJLLFHFPJNDWNDJ-UHFFFAOYSA-N
MW657.43 g/mol
LogP5.17
Rot. Bonds5

About [1-(4,5-dibromothiophen-2-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone

[1-(4,5-dibromothiophen-2-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone (PubChem CID 69377935) has the molecular formula C25H24Br2FN3O3S2 and a molecular weight of 657.43 g/mol. Its IUPAC name is [1-(4,5-dibromothiophen-2-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(4,5-dibromothiophen-2-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
PubChem CID69377935
Molecular FormulaC25H24Br2FN3O3S2
Molecular Weight657.43 g/mol
Exact Mass654.96
IUPAC Name[1-(4,5-dibromothiophen-2-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
SMILESO=C(C1CN(S(=O)(=O)c2cc(Br)c(Br)s2)CC1c1ccccc1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C25H24Br2FN3O3S2/c26-20-14-23(35-24(20)27)36(33,34)31-15-18(17-6-2-1-3-7-17)19(16-31)25(32)30-12-10-29(11-13-30)22-9-5-4-8-21(22)28/h1-9,14,18-19H,10-13,15-16H2
InChIKeyJLLFHFPJNDWNDJ-UHFFFAOYSA-N
XLogP5.17
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.43
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(3S,4R)-1-(3-chloro-4-fluorophenyl)sulfonyl-4-phenylpyrrolidin-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone
CID 59666152
1-(2-chlorophenyl)-4-(4,5-dibromothiophen-2-yl)sulfonylpiperazine
CID 3587621
[1-(4-methoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 42826014
[4-(2-chlorophenyl)piperazin-1-yl]-[(3S,4R)-4-phenyl-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]methanone
CID 59666066
[4-(2,3-dimethylphenyl)piperazin-1-yl]-[4-phenyl-1-(4-propylphenyl)sulfonylpyrrolidin-3-yl]methanone
CID 69401701
[4-(2-chlorophenyl)piperazin-1-yl]-[(3S,4R)-4-phenyl-1-quinolin-8-ylsulfonylpyrrolidin-3-yl]methanone
CID 59666093
methyl 5-[(3S,4R)-3-[4-(3,4-dimethylphenyl)piperazine-1-carbonyl]-4-phenylpyrrolidin-1-yl]sulfonyl-4-methylthiophene-2-carboxylate
CID 59666160
[4-(2,5-dimethylphenyl)piperazin-1-yl]-[(3S,4R)-1-(3-methoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanone
CID 59666153
(2-aminocyclopentyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 64823960
[4-(2,5-dimethoxyphenyl)piperazin-1-yl]-[(3S,4R)-4-phenyl-1-propan-2-ylsulfonylpyrrolidin-3-yl]methanone
CID 59666122
2-adamantyl-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 51191557
[1-(4-methylbenzoyl)-4-phenylpyrrolidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 42825811

Frequently Asked Questions

What is the IUPAC name of [1-(4,5-dibromothiophen-2-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone?
The IUPAC name of [1-(4,5-dibromothiophen-2-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone (CID 69377935) is [1-(4,5-dibromothiophen-2-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [1-(4,5-dibromothiophen-2-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone?
The canonical SMILES for [1-(4,5-dibromothiophen-2-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone is O=C(C1CN(S(=O)(=O)c2cc(Br)c(Br)s2)CC1c1ccccc1)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of [1-(4,5-dibromothiophen-2-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone?
The InChIKey is JLLFHFPJNDWNDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Br2FN3O3S2/c26-20-14-23(35-24(20)27)36(33,34)31-15-18(17-6-2-1-3-7-17)19(16-31)25(32)30-12-10-29(11-13-30)22-9-5-4-8-21(22)28/h1-9,14,18-19H,10-13,15-16H2.
What are the key properties of [1-(4,5-dibromothiophen-2-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone?
[1-(4,5-dibromothiophen-2-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone has a molecular weight of 657.43 g/mol, XLogP of 5.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4,5-dibromothiophen-2-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 69377935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).