5-bromo-2-fluoro-3-(hydroxymethyl)-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide

C13H18BrFN2O3S — CID 106022590

IUPAC5-bromo-2-fluoro-3-(hydroxymethyl)-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide
SMILESCN1CCCC1CNS(=O)(=O)c1cc(Br)cc(CO)c1F
InChIInChI=1S/C13H18BrFN2O3S/c1-17-4-2-3-11(17)7-16-21(19,20)12-6-10(14)5-9(8-18)13(12)15/h5-6,11,16,18H,2-4,7-8H2,1H3
InChIKeyNSBBQFYJVUZDAT-UHFFFAOYSA-N
MW381.27 g/mol
LogP1.45
Rot. Bonds5

About 5-bromo-2-fluoro-3-(hydroxymethyl)-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide

5-bromo-2-fluoro-3-(hydroxymethyl)-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide (PubChem CID 106022590) has the molecular formula C13H18BrFN2O3S and a molecular weight of 381.27 g/mol. Its IUPAC name is 5-bromo-2-fluoro-3-(hydroxymethyl)-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name5-bromo-2-fluoro-3-(hydroxymethyl)-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide
PubChem CID106022590
Molecular FormulaC13H18BrFN2O3S
Molecular Weight381.27 g/mol
Exact Mass380.02
IUPAC Name5-bromo-2-fluoro-3-(hydroxymethyl)-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide
SMILESCN1CCCC1CNS(=O)(=O)c1cc(Br)cc(CO)c1F
InChIInChI=1S/C13H18BrFN2O3S/c1-17-4-2-3-11(17)7-16-21(19,20)12-6-10(14)5-9(8-18)13(12)15/h5-6,11,16,18H,2-4,7-8H2,1H3
InChIKeyNSBBQFYJVUZDAT-UHFFFAOYSA-N
XLogP1.45
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.27
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-5-(hydroxymethyl)-N-[(1-methylpyrrolidin-2-yl)methyl]thiophene-3-sulfonamide
CID 106022593
4-bromo-2-fluoro-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide
CID 103270066
4-fluoro-3-(hydroxymethyl)-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide
CID 106022558
3-fluoro-5-(hydroxymethyl)-2-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide
CID 106022630
2,4-dibromo-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide
CID 113227180
5-fluoro-2-(methylaminomethyl)-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide
CID 106094809
5-(hydroxymethyl)-4-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]thiophene-2-sulfonamide
CID 106022534
5-(hydroxymethyl)-N-[(1-methylpyrrolidin-2-yl)methyl]thiophene-2-sulfonamide
CID 114137985
2,5-dibromo-N-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]benzenesulfonamide
CID 56513113
4-(2-hydroxyethyl)-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide
CID 106022553
1-[3-(hydroxymethyl)phenyl]-N-[(1-methylpyrrolidin-2-yl)methyl]methanesulfonamide
CID 106022671
3-amino-4-fluoro-5-methyl-N-[(1-methylpiperidin-2-yl)methyl]benzenesulfonamide
CID 115421493

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-fluoro-3-(hydroxymethyl)-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide?
The IUPAC name of 5-bromo-2-fluoro-3-(hydroxymethyl)-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide (CID 106022590) is 5-bromo-2-fluoro-3-(hydroxymethyl)-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 5-bromo-2-fluoro-3-(hydroxymethyl)-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide?
The canonical SMILES for 5-bromo-2-fluoro-3-(hydroxymethyl)-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide is CN1CCCC1CNS(=O)(=O)c1cc(Br)cc(CO)c1F.
What is the InChIKey of 5-bromo-2-fluoro-3-(hydroxymethyl)-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide?
The InChIKey is NSBBQFYJVUZDAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrFN2O3S/c1-17-4-2-3-11(17)7-16-21(19,20)12-6-10(14)5-9(8-18)13(12)15/h5-6,11,16,18H,2-4,7-8H2,1H3.
What are the key properties of 5-bromo-2-fluoro-3-(hydroxymethyl)-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide?
5-bromo-2-fluoro-3-(hydroxymethyl)-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide has a molecular weight of 381.27 g/mol, XLogP of 1.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-fluoro-3-(hydroxymethyl)-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 106022590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).