N-[[3-(4-bromophenyl)phenyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide

C24H22BrFN2O3S — CID 75299427

IUPACN-[[3-(4-bromophenyl)phenyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESO=C(NCc1cccc(-c2ccc(Br)cc2)c1)C1CCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H22BrFN2O3S/c25-20-8-6-18(7-9-20)19-4-1-3-17(15-19)16-27-24(29)23-5-2-14-28(23)32(30,31)22-12-10-21(26)11-13-22/h1,3-4,6-13,15,23H,2,5,14,16H2,(H,27,29)
InChIKeyFKBAZKVNCVOMIG-UHFFFAOYSA-N
MW517.42 g/mol
LogP4.72
Rot. Bonds6

About N-[[3-(4-bromophenyl)phenyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide

N-[[3-(4-bromophenyl)phenyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 75299427) has the molecular formula C24H22BrFN2O3S and a molecular weight of 517.42 g/mol. Its IUPAC name is N-[[3-(4-bromophenyl)phenyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[[3-(4-bromophenyl)phenyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
PubChem CID75299427
Molecular FormulaC24H22BrFN2O3S
Molecular Weight517.42 g/mol
Exact Mass516.05
IUPAC NameN-[[3-(4-bromophenyl)phenyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESO=C(NCc1cccc(-c2ccc(Br)cc2)c1)C1CCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H22BrFN2O3S/c25-20-8-6-18(7-9-20)19-4-1-3-17(15-19)16-27-24(29)23-5-2-14-28(23)32(30,31)22-12-10-21(26)11-13-22/h1,3-4,6-13,15,23H,2,5,14,16H2,(H,27,29)
InChIKeyFKBAZKVNCVOMIG-UHFFFAOYSA-N
XLogP4.72
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.42
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-Fluoro-benzenesulfonyl)-pyrrolidine-2-carboxylic acid 2-fluoro-benzylamide
CID 18144558
1-(4-Fluoro-benzenesulfonyl)-pyrrolidine-2-carboxylic acid benzylamide
CID 16924971
US11236046, Example 74
CID 118008278
(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-fluoro-5-[4-(trifluoromethyl)phenyl]phenyl]methyl]pyrrolidine-2-carboxamide
CID 118008446
1-(4-Fluoro-benzenesulfonyl)-pyrrolidine-2-carboxylic acid 4-fluoro-benzylamide
CID 43814272
N-[(3-Bromophenyl)methyl]-1-(4-fluorobenzenesulfonyl)piperidine-2-carboxamide
CID 16024648
N,N'-dibenzyl-2-[(4-bromophenyl)sulfonylamino]pentanediamide
CID 44565400
(2S)-N-(benzenesulfonyl)-2-[(4S)-4-[(4-bromophenyl)methyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylpropanamide
CID 122194471
N-[(4-Bromophenyl)methyl]-2-(4-fluorobenzenesulfonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 3391325
N-[(4-bromo-2-fluorophenyl)methyl]-2-[(4-methylphenyl)sulfonylamino]acetamide
CID 71696138
N-(4-tert-butylbenzyl)-1-[(4-fluorophenyl)sulfonyl]prolinamide
CID 5295985
N-Benzyl-2-(4-bromobenzenesulfonamido)-3-phenylpropanamide
CID 4146495

Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-bromophenyl)phenyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of N-[[3-(4-bromophenyl)phenyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (CID 75299427) is N-[[3-(4-bromophenyl)phenyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-[[3-(4-bromophenyl)phenyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for N-[[3-(4-bromophenyl)phenyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is O=C(NCc1cccc(-c2ccc(Br)cc2)c1)C1CCCN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of N-[[3-(4-bromophenyl)phenyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The InChIKey is FKBAZKVNCVOMIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrFN2O3S/c25-20-8-6-18(7-9-20)19-4-1-3-17(15-19)16-27-24(29)23-5-2-14-28(23)32(30,31)22-12-10-21(26)11-13-22/h1,3-4,6-13,15,23H,2,5,14,16H2,(H,27,29).
What are the key properties of N-[[3-(4-bromophenyl)phenyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
N-[[3-(4-bromophenyl)phenyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide has a molecular weight of 517.42 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-bromophenyl)phenyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 75299427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).