1-(4-bromophenyl)sulfonyl-N-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxamide

C18H18BrFN2O3S — CID 24617176

IUPAC1-(4-bromophenyl)sulfonyl-N-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1ccc(F)cc1)C1CCCN1S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C18H18BrFN2O3S/c19-14-5-9-16(10-6-14)26(24,25)22-11-1-2-17(22)18(23)21-12-13-3-7-15(20)8-4-13/h3-10,17H,1-2,11-12H2,(H,21,23)
InChIKeyCYMBTLBYWLXODM-UHFFFAOYSA-N
MW441.32 g/mol
LogP3.06
Rot. Bonds5

About 1-(4-bromophenyl)sulfonyl-N-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxamide

1-(4-bromophenyl)sulfonyl-N-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 24617176) has the molecular formula C18H18BrFN2O3S and a molecular weight of 441.32 g/mol. Its IUPAC name is 1-(4-bromophenyl)sulfonyl-N-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(4-bromophenyl)sulfonyl-N-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID24617176
Molecular FormulaC18H18BrFN2O3S
Molecular Weight441.32 g/mol
Exact Mass440.02
IUPAC Name1-(4-bromophenyl)sulfonyl-N-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1ccc(F)cc1)C1CCCN1S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C18H18BrFN2O3S/c19-14-5-9-16(10-6-14)26(24,25)22-11-1-2-17(22)18(23)21-12-13-3-7-15(20)8-4-13/h3-10,17H,1-2,11-12H2,(H,21,23)
InChIKeyCYMBTLBYWLXODM-UHFFFAOYSA-N
XLogP3.06
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.32
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromophenyl)sulfonyl-N-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide
CID 24617269
N-[(4-chlorophenyl)methyl]-1-(4-fluorophenyl)sulfonylpiperidine-2-carboxamide
CID 50762391
1-(4-fluorophenyl)sulfonyl-N-[(4-methylsulfanylphenyl)methyl]piperidine-2-carboxamide
CID 46286356
(2S)-1-(4-bromophenyl)sulfonyl-N-(4-fluorophenyl)pyrrolidine-2-carboxamide
CID 1487032
N-[(3-cyclopropylphenyl)methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 70941491
(3R)-N-[(4-bromophenyl)methyl]-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 40816785
(2S)-1-(4-fluorophenyl)sulfonyl-N-[2-(4-sulfamoylphenyl)ethyl]pyrrolidine-2-carboxamide
CID 26644505
1-(4-fluorophenyl)sulfonyl-N-(1,3-thiazol-4-ylmethyl)pyrrolidine-2-carboxamide
CID 49399124
(2R)-N-[(2-chlorophenyl)methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 9401319
(2S)-1-(4-bromophenyl)sulfonyl-N-(pyridin-3-ylmethyl)piperidine-2-carboxamide
CID 30260766
1-(4-bromophenyl)sulfonyl-N-(2-phenylethyl)pyrrolidine-2-carboxamide
CID 24654361
N-[(3-ethoxy-5-fluorophenyl)methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 70941519

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)sulfonyl-N-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-(4-bromophenyl)sulfonyl-N-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxamide (CID 24617176) is 1-(4-bromophenyl)sulfonyl-N-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(4-bromophenyl)sulfonyl-N-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(4-bromophenyl)sulfonyl-N-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxamide is O=C(NCc1ccc(F)cc1)C1CCCN1S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)sulfonyl-N-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is CYMBTLBYWLXODM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrFN2O3S/c19-14-5-9-16(10-6-14)26(24,25)22-11-1-2-17(22)18(23)21-12-13-3-7-15(20)8-4-13/h3-10,17H,1-2,11-12H2,(H,21,23).
What are the key properties of 1-(4-bromophenyl)sulfonyl-N-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxamide?
1-(4-bromophenyl)sulfonyl-N-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 441.32 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)sulfonyl-N-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 24617176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).