2-(aminomethyl)-N-[(4-bromothiophen-2-yl)methyl]-5-fluorobenzenesulfonamide

C12H12BrFN2O2S2 — CID 102920830

IUPAC2-(aminomethyl)-N-[(4-bromothiophen-2-yl)methyl]-5-fluorobenzenesulfonamide
SMILESNCc1ccc(F)cc1S(=O)(=O)NCc1cc(Br)cs1
InChIInChI=1S/C12H12BrFN2O2S2/c13-9-3-11(19-7-9)6-16-20(17,18)12-4-10(14)2-1-8(12)5-15/h1-4,7,16H,5-6,15H2
InChIKeyMRMKVEKKKVYABA-UHFFFAOYSA-N
MW379.28 g/mol
LogP2.59
Rot. Bonds5

About 2-(aminomethyl)-N-[(4-bromothiophen-2-yl)methyl]-5-fluorobenzenesulfonamide

2-(aminomethyl)-N-[(4-bromothiophen-2-yl)methyl]-5-fluorobenzenesulfonamide (PubChem CID 102920830) has the molecular formula C12H12BrFN2O2S2 and a molecular weight of 379.28 g/mol. Its IUPAC name is 2-(aminomethyl)-N-[(4-bromothiophen-2-yl)methyl]-5-fluorobenzenesulfonamide.

Molecular Properties

Compound Name2-(aminomethyl)-N-[(4-bromothiophen-2-yl)methyl]-5-fluorobenzenesulfonamide
PubChem CID102920830
Molecular FormulaC12H12BrFN2O2S2
Molecular Weight379.28 g/mol
Exact Mass377.95
IUPAC Name2-(aminomethyl)-N-[(4-bromothiophen-2-yl)methyl]-5-fluorobenzenesulfonamide
SMILESNCc1ccc(F)cc1S(=O)(=O)NCc1cc(Br)cs1
InChIInChI=1S/C12H12BrFN2O2S2/c13-9-3-11(19-7-9)6-16-20(17,18)12-4-10(14)2-1-8(12)5-15/h1-4,7,16H,5-6,15H2
InChIKeyMRMKVEKKKVYABA-UHFFFAOYSA-N
XLogP2.59
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.28
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(aminomethyl)-N-[(2-bromophenyl)methyl]-5-fluorobenzenesulfonamide
CID 106051903
5-(aminomethyl)-N-[(4-bromothiophen-2-yl)methyl]-2,3-difluorobenzenesulfonamide
CID 105122394
2-(aminomethyl)-5-fluoro-N-(1,3-thiazol-2-ylmethyl)benzenesulfonamide
CID 102920624
2-(aminomethyl)-5-fluoro-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide
CID 102920800
2,4-dibromo-N-[(4-bromothiophen-2-yl)methyl]benzenesulfonamide
CID 47319560
2-(aminomethyl)-5-fluoro-N-(1,2,4-oxadiazol-3-ylmethyl)benzenesulfonamide
CID 106410838
N-[(5-bromothiophen-2-yl)methyl]-5-fluoro-2-(methylaminomethyl)benzenesulfonamide
CID 102920829
5-fluoro-2-(hydroxymethyl)-N-(1,3-thiazol-5-ylmethyl)benzenesulfonamide
CID 102919966
2-(aminomethyl)-N-(2,6-dibromophenyl)-5-fluorobenzenesulfonamide
CID 106088872
5-bromo-N-[(4-bromothiophen-2-yl)methyl]-2-nitrobenzenesulfonamide
CID 61069071
2-(aminomethyl)-5-fluoro-N-[(2-methylpyrimidin-4-yl)methyl]benzenesulfonamide
CID 106013682
2-(aminomethyl)-5-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide
CID 106015204

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-N-[(4-bromothiophen-2-yl)methyl]-5-fluorobenzenesulfonamide?
The IUPAC name of 2-(aminomethyl)-N-[(4-bromothiophen-2-yl)methyl]-5-fluorobenzenesulfonamide (CID 102920830) is 2-(aminomethyl)-N-[(4-bromothiophen-2-yl)methyl]-5-fluorobenzenesulfonamide.
What is the SMILES notation for 2-(aminomethyl)-N-[(4-bromothiophen-2-yl)methyl]-5-fluorobenzenesulfonamide?
The canonical SMILES for 2-(aminomethyl)-N-[(4-bromothiophen-2-yl)methyl]-5-fluorobenzenesulfonamide is NCc1ccc(F)cc1S(=O)(=O)NCc1cc(Br)cs1.
What is the InChIKey of 2-(aminomethyl)-N-[(4-bromothiophen-2-yl)methyl]-5-fluorobenzenesulfonamide?
The InChIKey is MRMKVEKKKVYABA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFN2O2S2/c13-9-3-11(19-7-9)6-16-20(17,18)12-4-10(14)2-1-8(12)5-15/h1-4,7,16H,5-6,15H2.
What are the key properties of 2-(aminomethyl)-N-[(4-bromothiophen-2-yl)methyl]-5-fluorobenzenesulfonamide?
2-(aminomethyl)-N-[(4-bromothiophen-2-yl)methyl]-5-fluorobenzenesulfonamide has a molecular weight of 379.28 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-N-[(4-bromothiophen-2-yl)methyl]-5-fluorobenzenesulfonamide is sourced from PubChem (CID 102920830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).