5-(aminomethyl)-N-[(4-bromothiophen-2-yl)methyl]-2,3-difluorobenzenesulfonamide

C12H11BrF2N2O2S2 — CID 105122394

IUPAC5-(aminomethyl)-N-[(4-bromothiophen-2-yl)methyl]-2,3-difluorobenzenesulfonamide
SMILESNCc1cc(F)c(F)c(S(=O)(=O)NCc2cc(Br)cs2)c1
InChIInChI=1S/C12H11BrF2N2O2S2/c13-8-3-9(20-6-8)5-17-21(18,19)11-2-7(4-16)1-10(14)12(11)15/h1-3,6,17H,4-5,16H2
InChIKeyJYESUGOMHPNXHU-UHFFFAOYSA-N
MW397.27 g/mol
LogP2.73
Rot. Bonds5

About 5-(aminomethyl)-N-[(4-bromothiophen-2-yl)methyl]-2,3-difluorobenzenesulfonamide

5-(aminomethyl)-N-[(4-bromothiophen-2-yl)methyl]-2,3-difluorobenzenesulfonamide (PubChem CID 105122394) has the molecular formula C12H11BrF2N2O2S2 and a molecular weight of 397.27 g/mol. Its IUPAC name is 5-(aminomethyl)-N-[(4-bromothiophen-2-yl)methyl]-2,3-difluorobenzenesulfonamide.

Molecular Properties

Compound Name5-(aminomethyl)-N-[(4-bromothiophen-2-yl)methyl]-2,3-difluorobenzenesulfonamide
PubChem CID105122394
Molecular FormulaC12H11BrF2N2O2S2
Molecular Weight397.27 g/mol
Exact Mass395.94
IUPAC Name5-(aminomethyl)-N-[(4-bromothiophen-2-yl)methyl]-2,3-difluorobenzenesulfonamide
SMILESNCc1cc(F)c(F)c(S(=O)(=O)NCc2cc(Br)cs2)c1
InChIInChI=1S/C12H11BrF2N2O2S2/c13-8-3-9(20-6-8)5-17-21(18,19)11-2-7(4-16)1-10(14)12(11)15/h1-3,6,17H,4-5,16H2
InChIKeyJYESUGOMHPNXHU-UHFFFAOYSA-N
XLogP2.73
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.27
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(aminomethyl)-N-[(4-bromothiophen-2-yl)methyl]-5-fluorobenzenesulfonamide
CID 102920830
5-(aminomethyl)-2,3-difluoro-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
CID 106016051
2,4-dibromo-N-[(4-bromothiophen-2-yl)methyl]benzenesulfonamide
CID 47319560
5-(aminomethyl)-N-(2,3-dimethylbutyl)-2,3-difluorobenzenesulfonamide
CID 105122469
5-(aminomethyl)-2,3-difluoro-N-(3-methylbutyl)benzenesulfonamide
CID 106059156
5-(aminomethyl)-N-(2-cyclopropylethyl)-2,3-difluorobenzenesulfonamide
CID 105122632
5-bromo-N-[(4-bromothiophen-2-yl)methyl]-2-nitrobenzenesulfonamide
CID 61069071
N-[(3-bromothiophen-2-yl)methyl]-2,3-difluoro-5-(hydroxymethyl)benzenesulfonamide
CID 105117635
5-(aminomethyl)-2,3-difluoro-N-(3-methylbutan-2-yl)benzenesulfonamide
CID 106029984
N-[(4-bromothiophen-2-yl)methyl]-4-(hydroxymethyl)-2-methoxybenzenesulfonamide
CID 102704070
5-(aminomethyl)-N-cyclopentyl-2,3-difluorobenzenesulfonamide
CID 105120152
4-[(4-bromothiophen-2-yl)methylsulfamoyl]-3-methylbenzenecarbothioamide
CID 106998289

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-N-[(4-bromothiophen-2-yl)methyl]-2,3-difluorobenzenesulfonamide?
The IUPAC name of 5-(aminomethyl)-N-[(4-bromothiophen-2-yl)methyl]-2,3-difluorobenzenesulfonamide (CID 105122394) is 5-(aminomethyl)-N-[(4-bromothiophen-2-yl)methyl]-2,3-difluorobenzenesulfonamide.
What is the SMILES notation for 5-(aminomethyl)-N-[(4-bromothiophen-2-yl)methyl]-2,3-difluorobenzenesulfonamide?
The canonical SMILES for 5-(aminomethyl)-N-[(4-bromothiophen-2-yl)methyl]-2,3-difluorobenzenesulfonamide is NCc1cc(F)c(F)c(S(=O)(=O)NCc2cc(Br)cs2)c1.
What is the InChIKey of 5-(aminomethyl)-N-[(4-bromothiophen-2-yl)methyl]-2,3-difluorobenzenesulfonamide?
The InChIKey is JYESUGOMHPNXHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrF2N2O2S2/c13-8-3-9(20-6-8)5-17-21(18,19)11-2-7(4-16)1-10(14)12(11)15/h1-3,6,17H,4-5,16H2.
What are the key properties of 5-(aminomethyl)-N-[(4-bromothiophen-2-yl)methyl]-2,3-difluorobenzenesulfonamide?
5-(aminomethyl)-N-[(4-bromothiophen-2-yl)methyl]-2,3-difluorobenzenesulfonamide has a molecular weight of 397.27 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-N-[(4-bromothiophen-2-yl)methyl]-2,3-difluorobenzenesulfonamide is sourced from PubChem (CID 105122394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).