4-bromo-3-fluoro-N-methyl-N-[(5-methylfuran-2-yl)methyl]benzenesulfonamide

C13H13BrFNO3S — CID 103697188

IUPAC4-bromo-3-fluoro-N-methyl-N-[(5-methylfuran-2-yl)methyl]benzenesulfonamide
SMILESCc1ccc(CN(C)S(=O)(=O)c2ccc(Br)c(F)c2)o1
InChIInChI=1S/C13H13BrFNO3S/c1-9-3-4-10(19-9)8-16(2)20(17,18)11-5-6-12(14)13(15)7-11/h3-7H,8H2,1-2H3
InChIKeyNCFMRXVZLWPNAF-UHFFFAOYSA-N
MW362.22 g/mol
LogP3.31
Rot. Bonds4

About 4-bromo-3-fluoro-N-methyl-N-[(5-methylfuran-2-yl)methyl]benzenesulfonamide

4-bromo-3-fluoro-N-methyl-N-[(5-methylfuran-2-yl)methyl]benzenesulfonamide (PubChem CID 103697188) has the molecular formula C13H13BrFNO3S and a molecular weight of 362.22 g/mol. Its IUPAC name is 4-bromo-3-fluoro-N-methyl-N-[(5-methylfuran-2-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-3-fluoro-N-methyl-N-[(5-methylfuran-2-yl)methyl]benzenesulfonamide
PubChem CID103697188
Molecular FormulaC13H13BrFNO3S
Molecular Weight362.22 g/mol
Exact Mass360.98
IUPAC Name4-bromo-3-fluoro-N-methyl-N-[(5-methylfuran-2-yl)methyl]benzenesulfonamide
SMILESCc1ccc(CN(C)S(=O)(=O)c2ccc(Br)c(F)c2)o1
InChIInChI=1S/C13H13BrFNO3S/c1-9-3-4-10(19-9)8-16(2)20(17,18)11-5-6-12(14)13(15)7-11/h3-7H,8H2,1-2H3
InChIKeyNCFMRXVZLWPNAF-UHFFFAOYSA-N
XLogP3.31
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.22
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-N-[(4-bromothiophen-2-yl)methyl]-3-fluoro-N-methylbenzenesulfonamide
CID 103697383
4-bromo-N-[(4-bromophenyl)methyl]-3-fluoro-N-methylbenzenesulfonamide
CID 103697185
4-bromo-3-fluoro-N-[(4-hydroxyphenyl)methyl]-N-methylbenzenesulfonamide
CID 103834156
3-amino-N-methyl-N-[(5-methylfuran-2-yl)methyl]benzenesulfonamide
CID 43526090
4-bromo-3-fluoro-N-methyl-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 113242535
4-[methyl-[(5-methylfuran-2-yl)methyl]sulfamoyl]phthalic acid
CID 154878088
N-(3-aminopropyl)-4-bromo-3-fluoro-N-methylbenzenesulfonamide
CID 103829034
4-bromo-3-fluoro-N-methyl-N-(2-methylpropyl)benzenesulfonamide
CID 103697508
4-bromo-3-fluoro-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide
CID 103833706
4-bromo-N-[(2-chlorophenyl)methyl]-3-fluoro-N-methylbenzenesulfonamide
CID 103697187
4-bromo-N-(cyclopropylmethyl)-3-fluoro-N-methylbenzenesulfonamide
CID 103697406
4-(cyanomethyl)-N-methyl-N-[(5-methylfuran-2-yl)methyl]benzenesulfonamide
CID 79184917

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-fluoro-N-methyl-N-[(5-methylfuran-2-yl)methyl]benzenesulfonamide?
The IUPAC name of 4-bromo-3-fluoro-N-methyl-N-[(5-methylfuran-2-yl)methyl]benzenesulfonamide (CID 103697188) is 4-bromo-3-fluoro-N-methyl-N-[(5-methylfuran-2-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-3-fluoro-N-methyl-N-[(5-methylfuran-2-yl)methyl]benzenesulfonamide?
The canonical SMILES for 4-bromo-3-fluoro-N-methyl-N-[(5-methylfuran-2-yl)methyl]benzenesulfonamide is Cc1ccc(CN(C)S(=O)(=O)c2ccc(Br)c(F)c2)o1.
What is the InChIKey of 4-bromo-3-fluoro-N-methyl-N-[(5-methylfuran-2-yl)methyl]benzenesulfonamide?
The InChIKey is NCFMRXVZLWPNAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFNO3S/c1-9-3-4-10(19-9)8-16(2)20(17,18)11-5-6-12(14)13(15)7-11/h3-7H,8H2,1-2H3.
What are the key properties of 4-bromo-3-fluoro-N-methyl-N-[(5-methylfuran-2-yl)methyl]benzenesulfonamide?
4-bromo-3-fluoro-N-methyl-N-[(5-methylfuran-2-yl)methyl]benzenesulfonamide has a molecular weight of 362.22 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-fluoro-N-methyl-N-[(5-methylfuran-2-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 103697188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).