1-(benzenesulfonyl)-N-[2-(5-bromo-2-fluorophenyl)ethyl]pyrrolidine-2-carboxamide

C19H20BrFN2O3S — CID 60589919

IUPAC1-(benzenesulfonyl)-N-[2-(5-bromo-2-fluorophenyl)ethyl]pyrrolidine-2-carboxamide
SMILESO=C(NCCc1cc(Br)ccc1F)C1CCCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H20BrFN2O3S/c20-15-8-9-17(21)14(13-15)10-11-22-19(24)18-7-4-12-23(18)27(25,26)16-5-2-1-3-6-16/h1-3,5-6,8-9,13,18H,4,7,10-12H2,(H,22,24)
InChIKeyFMVRWKDXBSXPGH-UHFFFAOYSA-N
MW455.35 g/mol
LogP3.10
Rot. Bonds6

About 1-(benzenesulfonyl)-N-[2-(5-bromo-2-fluorophenyl)ethyl]pyrrolidine-2-carboxamide

1-(benzenesulfonyl)-N-[2-(5-bromo-2-fluorophenyl)ethyl]pyrrolidine-2-carboxamide (PubChem CID 60589919) has the molecular formula C19H20BrFN2O3S and a molecular weight of 455.35 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-N-[2-(5-bromo-2-fluorophenyl)ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(benzenesulfonyl)-N-[2-(5-bromo-2-fluorophenyl)ethyl]pyrrolidine-2-carboxamide
PubChem CID60589919
Molecular FormulaC19H20BrFN2O3S
Molecular Weight455.35 g/mol
Exact Mass454.04
IUPAC Name1-(benzenesulfonyl)-N-[2-(5-bromo-2-fluorophenyl)ethyl]pyrrolidine-2-carboxamide
SMILESO=C(NCCc1cc(Br)ccc1F)C1CCCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H20BrFN2O3S/c20-15-8-9-17(21)14(13-15)10-11-22-19(24)18-7-4-12-23(18)27(25,26)16-5-2-1-3-6-16/h1-3,5-6,8-9,13,18H,4,7,10-12H2,(H,22,24)
InChIKeyFMVRWKDXBSXPGH-UHFFFAOYSA-N
XLogP3.10
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.35
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromophenyl)sulfonyl-N-[2-(2-fluorophenyl)ethyl]pyrrolidine-2-carboxamide
CID 24619780
1-(4-bromophenyl)sulfonyl-N-(2-phenylethyl)pyrrolidine-2-carboxamide
CID 24654361
1-(4-acetylphenyl)sulfonyl-N-[2-(2-fluorophenyl)ethyl]piperidine-2-carboxamide
CID 55361457
(2R)-1-(4-chlorophenyl)sulfonyl-N-(3-phenylpropyl)pyrrolidine-2-carboxamide
CID 8795067
(2R)-N-[2-(4-chlorophenyl)ethyl]-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 1442033
1-(benzenesulfonyl)-N-[2-(ethylamino)ethyl]pyrrolidine-2-carboxamide
CID 119509273
1-(4-fluorophenyl)sulfonyl-N-(2-phenoxyethyl)pyrrolidine-2-carboxamide
CID 18150496
(2S)-1-(benzenesulfonyl)-N-[2-(1H-indol-3-yl)ethyl]piperidine-2-carboxamide
CID 35769793
(2R)-1-(benzenesulfonyl)-N'-(4-fluorophenyl)pyrrolidine-2-carbohydrazide
CID 51935537
(2R)-1-naphthalen-2-ylsulfonyl-N-(2-phenylethyl)pyrrolidine-2-carboxamide
CID 8779427
1-(benzenesulfonyl)-N-(2-thiophen-2-ylethyl)piperidine-2-carboxamide
CID 42907960
1-(benzenesulfonyl)-N-[2-(methylamino)ethyl]piperidine-2-carboxamide;hydrochloride
CID 119500164

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-N-[2-(5-bromo-2-fluorophenyl)ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-(benzenesulfonyl)-N-[2-(5-bromo-2-fluorophenyl)ethyl]pyrrolidine-2-carboxamide (CID 60589919) is 1-(benzenesulfonyl)-N-[2-(5-bromo-2-fluorophenyl)ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(benzenesulfonyl)-N-[2-(5-bromo-2-fluorophenyl)ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(benzenesulfonyl)-N-[2-(5-bromo-2-fluorophenyl)ethyl]pyrrolidine-2-carboxamide is O=C(NCCc1cc(Br)ccc1F)C1CCCN1S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-N-[2-(5-bromo-2-fluorophenyl)ethyl]pyrrolidine-2-carboxamide?
The InChIKey is FMVRWKDXBSXPGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrFN2O3S/c20-15-8-9-17(21)14(13-15)10-11-22-19(24)18-7-4-12-23(18)27(25,26)16-5-2-1-3-6-16/h1-3,5-6,8-9,13,18H,4,7,10-12H2,(H,22,24).
What are the key properties of 1-(benzenesulfonyl)-N-[2-(5-bromo-2-fluorophenyl)ethyl]pyrrolidine-2-carboxamide?
1-(benzenesulfonyl)-N-[2-(5-bromo-2-fluorophenyl)ethyl]pyrrolidine-2-carboxamide has a molecular weight of 455.35 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-N-[2-(5-bromo-2-fluorophenyl)ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 60589919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).