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

C12H15BrFNO3S2 — CID 106002264

IUPAC5-bromo-2-fluoro-3-(hydroxymethyl)-N-[(1-methylsulfanylcyclopropyl)methyl]benzenesulfonamide
SMILESCSC1(CNS(=O)(=O)c2cc(Br)cc(CO)c2F)CC1
InChIInChI=1S/C12H15BrFNO3S2/c1-19-12(2-3-12)7-15-20(17,18)10-5-9(13)4-8(6-16)11(10)14/h4-5,15-16H,2-3,6-7H2,1H3
InChIKeyBLBLURCDCNUTGC-UHFFFAOYSA-N
MW384.29 g/mol
LogP2.25
Rot. Bonds6

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

5-bromo-2-fluoro-3-(hydroxymethyl)-N-[(1-methylsulfanylcyclopropyl)methyl]benzenesulfonamide (PubChem CID 106002264) has the molecular formula C12H15BrFNO3S2 and a molecular weight of 384.29 g/mol. Its IUPAC name is 5-bromo-2-fluoro-3-(hydroxymethyl)-N-[(1-methylsulfanylcyclopropyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name5-bromo-2-fluoro-3-(hydroxymethyl)-N-[(1-methylsulfanylcyclopropyl)methyl]benzenesulfonamide
PubChem CID106002264
Molecular FormulaC12H15BrFNO3S2
Molecular Weight384.29 g/mol
Exact Mass382.97
IUPAC Name5-bromo-2-fluoro-3-(hydroxymethyl)-N-[(1-methylsulfanylcyclopropyl)methyl]benzenesulfonamide
SMILESCSC1(CNS(=O)(=O)c2cc(Br)cc(CO)c2F)CC1
InChIInChI=1S/C12H15BrFNO3S2/c1-19-12(2-3-12)7-15-20(17,18)10-5-9(13)4-8(6-16)11(10)14/h4-5,15-16H,2-3,6-7H2,1H3
InChIKeyBLBLURCDCNUTGC-UHFFFAOYSA-N
XLogP2.25
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.29
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-2-fluoro-3-(hydroxymethyl)-N-[(1-methylsulfanylcyclobutyl)methyl]benzenesulfonamide
CID 106000824
2,4-difluoro-3-(hydroxymethyl)-N-[(1-methylsulfanylcyclopropyl)methyl]benzenesulfonamide
CID 106002246
5-bromo-2-fluoro-3-(hydroxymethyl)-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide
CID 106022590
5-bromo-2-fluoro-3-(hydroxymethyl)-N-(1,2-oxazol-5-ylmethyl)benzenesulfonamide
CID 106423571
5-chloro-3-(hydroxymethyl)-2-methyl-N-[(1-methylsulfanylcyclobutyl)methyl]benzenesulfonamide
CID 106000853
5-bromo-2-fluoro-3-(hydroxymethyl)-N-(1-methoxypropan-2-yl)benzenesulfonamide
CID 107124458
5-(hydroxymethyl)-N-[(1-methylsulfanylcyclopropyl)methyl]thiophene-3-sulfonamide
CID 106002257
3-chloro-4-(hydroxymethyl)-N-[(1-methylsulfanylcyclopentyl)methyl]benzenesulfonamide
CID 106000766
4-fluoro-3-methyl-5-(methylaminomethyl)-N-[(1-methylsulfanylcyclopropyl)methyl]benzenesulfonamide
CID 106093342
3-(aminomethyl)-5-bromo-2-fluoro-N-(2-methyl-2-methylsulfanylpropyl)benzenesulfonamide
CID 106080886
5-(hydroxymethyl)-2-methyl-N-[(1-methylsulfanylcyclobutyl)methyl]thiophene-3-sulfonamide
CID 106000848
2-bromo-N-[(1-methylsulfanylcyclopropyl)methyl]-5-(propylaminomethyl)thiophene-3-sulfonamide
CID 106093210

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-fluoro-3-(hydroxymethyl)-N-[(1-methylsulfanylcyclopropyl)methyl]benzenesulfonamide?
The IUPAC name of 5-bromo-2-fluoro-3-(hydroxymethyl)-N-[(1-methylsulfanylcyclopropyl)methyl]benzenesulfonamide (CID 106002264) is 5-bromo-2-fluoro-3-(hydroxymethyl)-N-[(1-methylsulfanylcyclopropyl)methyl]benzenesulfonamide.
What is the SMILES notation for 5-bromo-2-fluoro-3-(hydroxymethyl)-N-[(1-methylsulfanylcyclopropyl)methyl]benzenesulfonamide?
The canonical SMILES for 5-bromo-2-fluoro-3-(hydroxymethyl)-N-[(1-methylsulfanylcyclopropyl)methyl]benzenesulfonamide is CSC1(CNS(=O)(=O)c2cc(Br)cc(CO)c2F)CC1.
What is the InChIKey of 5-bromo-2-fluoro-3-(hydroxymethyl)-N-[(1-methylsulfanylcyclopropyl)methyl]benzenesulfonamide?
The InChIKey is BLBLURCDCNUTGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFNO3S2/c1-19-12(2-3-12)7-15-20(17,18)10-5-9(13)4-8(6-16)11(10)14/h4-5,15-16H,2-3,6-7H2,1H3.
What are the key properties of 5-bromo-2-fluoro-3-(hydroxymethyl)-N-[(1-methylsulfanylcyclopropyl)methyl]benzenesulfonamide?
5-bromo-2-fluoro-3-(hydroxymethyl)-N-[(1-methylsulfanylcyclopropyl)methyl]benzenesulfonamide has a molecular weight of 384.29 g/mol, XLogP of 2.25, 6 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-methylsulfanylcyclopropyl)methyl]benzenesulfonamide is sourced from PubChem (CID 106002264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).