4-bromo-2-fluoro-N-[(1-hydroxycyclopentyl)methyl]-N-methylbenzenesulfonamide

C13H17BrFNO3S — CID 114386523

IUPAC4-bromo-2-fluoro-N-[(1-hydroxycyclopentyl)methyl]-N-methylbenzenesulfonamide
SMILESCN(CC1(O)CCCC1)S(=O)(=O)c1ccc(Br)cc1F
InChIInChI=1S/C13H17BrFNO3S/c1-16(9-13(17)6-2-3-7-13)20(18,19)12-5-4-10(14)8-11(12)15/h4-5,8,17H,2-3,6-7,9H2,1H3
InChIKeyHJVCMXQBRXBNNH-UHFFFAOYSA-N
MW366.25 g/mol
LogP2.51
Rot. Bonds4

About 4-bromo-2-fluoro-N-[(1-hydroxycyclopentyl)methyl]-N-methylbenzenesulfonamide

4-bromo-2-fluoro-N-[(1-hydroxycyclopentyl)methyl]-N-methylbenzenesulfonamide (PubChem CID 114386523) has the molecular formula C13H17BrFNO3S and a molecular weight of 366.25 g/mol. Its IUPAC name is 4-bromo-2-fluoro-N-[(1-hydroxycyclopentyl)methyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-bromo-2-fluoro-N-[(1-hydroxycyclopentyl)methyl]-N-methylbenzenesulfonamide
PubChem CID114386523
Molecular FormulaC13H17BrFNO3S
Molecular Weight366.25 g/mol
Exact Mass365.01
IUPAC Name4-bromo-2-fluoro-N-[(1-hydroxycyclopentyl)methyl]-N-methylbenzenesulfonamide
SMILESCN(CC1(O)CCCC1)S(=O)(=O)c1ccc(Br)cc1F
InChIInChI=1S/C13H17BrFNO3S/c1-16(9-13(17)6-2-3-7-13)20(18,19)12-5-4-10(14)8-11(12)15/h4-5,8,17H,2-3,6-7,9H2,1H3
InChIKeyHJVCMXQBRXBNNH-UHFFFAOYSA-N
XLogP2.51
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.25
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-2-fluoro-N-[(1-hydroxycyclopentyl)methyl]-N-methylbenzenesulfonamide
CID 114947090
4-bromo-2-fluoro-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide
CID 75509763
4-bromo-2-fluoro-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide
CID 116527699
4-bromo-N-[(1-hydroxycyclobutyl)methyl]-N-methylbenzenesulfonamide
CID 122141769
4-chloro-2-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylbenzenesulfonamide
CID 114951831
4-bromo-2-fluoro-N-[(1-hydroxycyclopentyl)methyl]-N-methylbenzamide
CID 115760193
4-bromo-2-fluoro-N-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 116528243
2-[(4-bromo-2-fluorophenyl)sulfonyl-methylamino]-N-propan-2-ylacetamide
CID 116528263
2-amino-5-chloro-N-[(1-hydroxycyclopentyl)methyl]-N-methylbenzenesulfonamide
CID 114947133
4-bromo-2-fluoro-N-(2-hydroxycyclohexyl)-N-methylbenzenesulfonamide
CID 102635766
5-bromo-2-hydrazinyl-N-[(1-hydroxycyclopentyl)methyl]-N-methylpyridine-3-sulfonamide
CID 114950111
4-bromo-2-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)-N-methylbenzenesulfonamide
CID 116527769

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-fluoro-N-[(1-hydroxycyclopentyl)methyl]-N-methylbenzenesulfonamide?
The IUPAC name of 4-bromo-2-fluoro-N-[(1-hydroxycyclopentyl)methyl]-N-methylbenzenesulfonamide (CID 114386523) is 4-bromo-2-fluoro-N-[(1-hydroxycyclopentyl)methyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-bromo-2-fluoro-N-[(1-hydroxycyclopentyl)methyl]-N-methylbenzenesulfonamide?
The canonical SMILES for 4-bromo-2-fluoro-N-[(1-hydroxycyclopentyl)methyl]-N-methylbenzenesulfonamide is CN(CC1(O)CCCC1)S(=O)(=O)c1ccc(Br)cc1F.
What is the InChIKey of 4-bromo-2-fluoro-N-[(1-hydroxycyclopentyl)methyl]-N-methylbenzenesulfonamide?
The InChIKey is HJVCMXQBRXBNNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFNO3S/c1-16(9-13(17)6-2-3-7-13)20(18,19)12-5-4-10(14)8-11(12)15/h4-5,8,17H,2-3,6-7,9H2,1H3.
What are the key properties of 4-bromo-2-fluoro-N-[(1-hydroxycyclopentyl)methyl]-N-methylbenzenesulfonamide?
4-bromo-2-fluoro-N-[(1-hydroxycyclopentyl)methyl]-N-methylbenzenesulfonamide has a molecular weight of 366.25 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-fluoro-N-[(1-hydroxycyclopentyl)methyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 114386523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).