2,5-dibromo-N-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]benzenesulfonamide

C17H17Br2FN2O2S — CID 52909919

IUPAC2,5-dibromo-N-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]benzenesulfonamide
SMILESO=S(=O)(NC[C@H]1CCN(c2ccc(F)cc2)C1)c1cc(Br)ccc1Br
InChIInChI=1S/C17H17Br2FN2O2S/c18-13-1-6-16(19)17(9-13)25(23,24)21-10-12-7-8-22(11-12)15-4-2-14(20)3-5-15/h1-6,9,12,21H,7-8,10-11H2/t12-/m1/s1
InChIKeyTYEIDDQFORDMNC-GFCCVEGCSA-N
MW492.21 g/mol
LogP4.16
Rot. Bonds5

About 2,5-dibromo-N-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]benzenesulfonamide

2,5-dibromo-N-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]benzenesulfonamide (PubChem CID 52909919) has the molecular formula C17H17Br2FN2O2S and a molecular weight of 492.21 g/mol. Its IUPAC name is 2,5-dibromo-N-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name2,5-dibromo-N-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]benzenesulfonamide
PubChem CID52909919
Molecular FormulaC17H17Br2FN2O2S
Molecular Weight492.21 g/mol
Exact Mass489.94
IUPAC Name2,5-dibromo-N-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]benzenesulfonamide
SMILESO=S(=O)(NC[C@H]1CCN(c2ccc(F)cc2)C1)c1cc(Br)ccc1Br
InChIInChI=1S/C17H17Br2FN2O2S/c18-13-1-6-16(19)17(9-13)25(23,24)21-10-12-7-8-22(11-12)15-4-2-14(20)3-5-15/h1-6,9,12,21H,7-8,10-11H2/t12-/m1/s1
InChIKeyTYEIDDQFORDMNC-GFCCVEGCSA-N
XLogP4.16
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.21
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-N-[[1-(4-methylphenyl)pyrrolidin-3-yl]methyl]benzenesulfonamide
CID 110640404
4-fluoro-2-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]benzenesulfonamide
CID 110413676
2,5-dibromo-N-(oxan-4-ylmethyl)benzenesulfonamide
CID 55210127
4-ethyl-N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]benzenesulfonamide
CID 110640709
dimethyl 5-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methylsulfamoyl]benzene-1,3-dicarboxylate
CID 52522834
dimethyl 5-[[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]methylsulfamoyl]benzene-1,3-dicarboxylate
CID 52522833
2-bromo-4-fluoro-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide
CID 54927018
1-(4-chlorophenyl)-N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]methanesulfonamide
CID 110640715
N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3,4-difluorobenzenesulfonamide
CID 86849113
1-(2,2-difluoroethyl)-N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]pyrazole-4-sulfonamide
CID 126785616
2-chloro-N-[[1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]benzenesulfonamide
CID 110640667
3-bromo-2-cyano-N-[(1-phenylpyrrolidin-3-yl)methyl]benzenesulfonamide
CID 119038418

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-N-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]benzenesulfonamide?
The IUPAC name of 2,5-dibromo-N-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]benzenesulfonamide (CID 52909919) is 2,5-dibromo-N-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 2,5-dibromo-N-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]benzenesulfonamide?
The canonical SMILES for 2,5-dibromo-N-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]benzenesulfonamide is O=S(=O)(NC[C@H]1CCN(c2ccc(F)cc2)C1)c1cc(Br)ccc1Br.
What is the InChIKey of 2,5-dibromo-N-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]benzenesulfonamide?
The InChIKey is TYEIDDQFORDMNC-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H17Br2FN2O2S/c18-13-1-6-16(19)17(9-13)25(23,24)21-10-12-7-8-22(11-12)15-4-2-14(20)3-5-15/h1-6,9,12,21H,7-8,10-11H2/t12-/m1/s1.
What are the key properties of 2,5-dibromo-N-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]benzenesulfonamide?
2,5-dibromo-N-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]benzenesulfonamide has a molecular weight of 492.21 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-N-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 52909919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).