N-[(5-bromothiophen-2-yl)methyl]-5-fluoro-2-(methylaminomethyl)benzenesulfonamide

C13H14BrFN2O2S2 — CID 102920829

IUPACN-[(5-bromothiophen-2-yl)methyl]-5-fluoro-2-(methylaminomethyl)benzenesulfonamide
SMILESCNCc1ccc(F)cc1S(=O)(=O)NCc1ccc(Br)s1
InChIInChI=1S/C13H14BrFN2O2S2/c1-16-7-9-2-3-10(15)6-12(9)21(18,19)17-8-11-4-5-13(14)20-11/h2-6,16-17H,7-8H2,1H3
InChIKeyBHCWZJFBKBPUPF-UHFFFAOYSA-N
MW393.30 g/mol
LogP2.85
Rot. Bonds6

About N-[(5-bromothiophen-2-yl)methyl]-5-fluoro-2-(methylaminomethyl)benzenesulfonamide

N-[(5-bromothiophen-2-yl)methyl]-5-fluoro-2-(methylaminomethyl)benzenesulfonamide (PubChem CID 102920829) has the molecular formula C13H14BrFN2O2S2 and a molecular weight of 393.30 g/mol. Its IUPAC name is N-[(5-bromothiophen-2-yl)methyl]-5-fluoro-2-(methylaminomethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(5-bromothiophen-2-yl)methyl]-5-fluoro-2-(methylaminomethyl)benzenesulfonamide
PubChem CID102920829
Molecular FormulaC13H14BrFN2O2S2
Molecular Weight393.30 g/mol
Exact Mass391.97
IUPAC NameN-[(5-bromothiophen-2-yl)methyl]-5-fluoro-2-(methylaminomethyl)benzenesulfonamide
SMILESCNCc1ccc(F)cc1S(=O)(=O)NCc1ccc(Br)s1
InChIInChI=1S/C13H14BrFN2O2S2/c1-16-7-9-2-3-10(15)6-12(9)21(18,19)17-8-11-4-5-13(14)20-11/h2-6,16-17H,7-8H2,1H3
InChIKeyBHCWZJFBKBPUPF-UHFFFAOYSA-N
XLogP2.85
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.30
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(5-chlorothiophen-2-yl)methyl]-5-fluoro-2-(methylaminomethyl)benzenesulfonamide
CID 102920827
2-amino-N-[(5-bromothiophen-2-yl)methyl]-4-fluorobenzenesulfonamide
CID 61127561
5-fluoro-2-(methylaminomethyl)-N-(2-methylbutyl)benzenesulfonamide
CID 102920739
5-fluoro-2-(methylaminomethyl)-N-(thiolan-2-ylmethyl)benzenesulfonamide
CID 106071622
2-(aminomethyl)-N-[(4-bromothiophen-2-yl)methyl]-5-fluorobenzenesulfonamide
CID 102920830
5-fluoro-2-(methylaminomethyl)-N-[(2-methylcyclopropyl)methyl]benzenesulfonamide
CID 102920994
5-fluoro-2-(methylaminomethyl)-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 106030781
5-bromo-4-[(5-bromothiophen-2-yl)methylsulfamoyl]thiophene-2-carboxylic acid
CID 61012975
N-[(5-ethylthiophen-2-yl)methyl]-2-(methylaminomethyl)benzenesulfonamide
CID 106094652
5-fluoro-2-(methylaminomethyl)-N-(2,2,3,3-tetramethylcyclopropyl)benzenesulfonamide
CID 102920876
5-bromo-N-[(2,4-difluorophenyl)methyl]thiophene-2-sulfonamide
CID 6737105
5-fluoro-2-(methylaminomethyl)-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide
CID 106073746

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-5-fluoro-2-(methylaminomethyl)benzenesulfonamide?
The IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-5-fluoro-2-(methylaminomethyl)benzenesulfonamide (CID 102920829) is N-[(5-bromothiophen-2-yl)methyl]-5-fluoro-2-(methylaminomethyl)benzenesulfonamide.
What is the SMILES notation for N-[(5-bromothiophen-2-yl)methyl]-5-fluoro-2-(methylaminomethyl)benzenesulfonamide?
The canonical SMILES for N-[(5-bromothiophen-2-yl)methyl]-5-fluoro-2-(methylaminomethyl)benzenesulfonamide is CNCc1ccc(F)cc1S(=O)(=O)NCc1ccc(Br)s1.
What is the InChIKey of N-[(5-bromothiophen-2-yl)methyl]-5-fluoro-2-(methylaminomethyl)benzenesulfonamide?
The InChIKey is BHCWZJFBKBPUPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN2O2S2/c1-16-7-9-2-3-10(15)6-12(9)21(18,19)17-8-11-4-5-13(14)20-11/h2-6,16-17H,7-8H2,1H3.
What are the key properties of N-[(5-bromothiophen-2-yl)methyl]-5-fluoro-2-(methylaminomethyl)benzenesulfonamide?
N-[(5-bromothiophen-2-yl)methyl]-5-fluoro-2-(methylaminomethyl)benzenesulfonamide has a molecular weight of 393.30 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-2-yl)methyl]-5-fluoro-2-(methylaminomethyl)benzenesulfonamide is sourced from PubChem (CID 102920829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).