2-bromo-N-[2-(2-fluorophenyl)ethyl]-5-pyrrolidin-1-ylsulfonylbenzamide

C19H20BrFN2O3S — CID 39709170

IUPAC2-bromo-N-[2-(2-fluorophenyl)ethyl]-5-pyrrolidin-1-ylsulfonylbenzamide
SMILESO=C(NCCc1ccccc1F)c1cc(S(=O)(=O)N2CCCC2)ccc1Br
InChIInChI=1S/C19H20BrFN2O3S/c20-17-8-7-15(27(25,26)23-11-3-4-12-23)13-16(17)19(24)22-10-9-14-5-1-2-6-18(14)21/h1-2,5-8,13H,3-4,9-12H2,(H,22,24)
InChIKeyBKRNZKLHVRJUPI-UHFFFAOYSA-N
MW455.35 g/mol
LogP3.35
Rot. Bonds6

About 2-bromo-N-[2-(2-fluorophenyl)ethyl]-5-pyrrolidin-1-ylsulfonylbenzamide

2-bromo-N-[2-(2-fluorophenyl)ethyl]-5-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 39709170) has the molecular formula C19H20BrFN2O3S and a molecular weight of 455.35 g/mol. Its IUPAC name is 2-bromo-N-[2-(2-fluorophenyl)ethyl]-5-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound Name2-bromo-N-[2-(2-fluorophenyl)ethyl]-5-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID39709170
Molecular FormulaC19H20BrFN2O3S
Molecular Weight455.35 g/mol
Exact Mass454.04
IUPAC Name2-bromo-N-[2-(2-fluorophenyl)ethyl]-5-pyrrolidin-1-ylsulfonylbenzamide
SMILESO=C(NCCc1ccccc1F)c1cc(S(=O)(=O)N2CCCC2)ccc1Br
InChIInChI=1S/C19H20BrFN2O3S/c20-17-8-7-15(27(25,26)23-11-3-4-12-23)13-16(17)19(24)22-10-9-14-5-1-2-6-18(14)21/h1-2,5-8,13H,3-4,9-12H2,(H,22,24)
InChIKeyBKRNZKLHVRJUPI-UHFFFAOYSA-N
XLogP3.35
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 ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-N-(3-methylbutyl)-5-pyrrolidin-1-ylsulfonylbenzamide
CID 26253332
2-bromo-N-[(2-methoxyphenyl)methyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 26734286
N-(2-anilino-2-oxoethyl)-2-bromo-5-pyrrolidin-1-ylsulfonylbenzamide
CID 55837158
2-bromo-N-(2-morpholin-4-ylethyl)-5-piperidin-1-ylsulfonylbenzamide
CID 35162191
3-(azepan-1-ylsulfonyl)-4-chloro-N-[2-(2-fluorophenyl)ethyl]benzamide
CID 30873246
2-bromo-5-piperidin-1-ylsulfonyl-N-prop-2-enylbenzamide
CID 9442255
2-bromo-N-(2-bromophenyl)-5-pyrrolidin-1-ylsulfonylbenzamide
CID 26913737
2-chloro-N-(2-phenylethyl)-5-piperidin-1-ylsulfonylbenzamide
CID 26534993
2-bromo-N-(3,4-difluorophenyl)-5-pyrrolidin-1-ylsulfonylbenzamide
CID 26694497
2-fluoro-N-pentyl-5-pyrrolidin-1-ylsulfonylbenzamide
CID 4300054
2-bromo-N-[3-(2-methylimidazol-1-yl)propyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 55959113
N-[3-(2-fluorophenoxy)propyl]-2-methyl-5-pyrrolidin-1-ylsulfonylbenzamide
CID 24517770

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-(2-fluorophenyl)ethyl]-5-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of 2-bromo-N-[2-(2-fluorophenyl)ethyl]-5-pyrrolidin-1-ylsulfonylbenzamide (CID 39709170) is 2-bromo-N-[2-(2-fluorophenyl)ethyl]-5-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for 2-bromo-N-[2-(2-fluorophenyl)ethyl]-5-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for 2-bromo-N-[2-(2-fluorophenyl)ethyl]-5-pyrrolidin-1-ylsulfonylbenzamide is O=C(NCCc1ccccc1F)c1cc(S(=O)(=O)N2CCCC2)ccc1Br.
What is the InChIKey of 2-bromo-N-[2-(2-fluorophenyl)ethyl]-5-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is BKRNZKLHVRJUPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrFN2O3S/c20-17-8-7-15(27(25,26)23-11-3-4-12-23)13-16(17)19(24)22-10-9-14-5-1-2-6-18(14)21/h1-2,5-8,13H,3-4,9-12H2,(H,22,24).
What are the key properties of 2-bromo-N-[2-(2-fluorophenyl)ethyl]-5-pyrrolidin-1-ylsulfonylbenzamide?
2-bromo-N-[2-(2-fluorophenyl)ethyl]-5-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 455.35 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[2-(2-fluorophenyl)ethyl]-5-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 39709170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).