5-(aminomethyl)-N-(4-bromo-2,5-difluorophenyl)-2-methylthiophene-3-sulfonamide

C12H11BrF2N2O2S2 — CID 106088832

IUPAC5-(aminomethyl)-N-(4-bromo-2,5-difluorophenyl)-2-methylthiophene-3-sulfonamide
SMILESCc1sc(CN)cc1S(=O)(=O)Nc1cc(F)c(Br)cc1F
InChIInChI=1S/C12H11BrF2N2O2S2/c1-6-12(2-7(5-16)20-6)21(18,19)17-11-4-9(14)8(13)3-10(11)15/h2-4,17H,5,16H2,1H3
InChIKeyWQFMVZYZUZNQLS-UHFFFAOYSA-N
MW397.27 g/mol
LogP3.36
Rot. Bonds4

About 5-(aminomethyl)-N-(4-bromo-2,5-difluorophenyl)-2-methylthiophene-3-sulfonamide

5-(aminomethyl)-N-(4-bromo-2,5-difluorophenyl)-2-methylthiophene-3-sulfonamide (PubChem CID 106088832) has the molecular formula C12H11BrF2N2O2S2 and a molecular weight of 397.27 g/mol. Its IUPAC name is 5-(aminomethyl)-N-(4-bromo-2,5-difluorophenyl)-2-methylthiophene-3-sulfonamide.

Molecular Properties

Compound Name5-(aminomethyl)-N-(4-bromo-2,5-difluorophenyl)-2-methylthiophene-3-sulfonamide
PubChem CID106088832
Molecular FormulaC12H11BrF2N2O2S2
Molecular Weight397.27 g/mol
Exact Mass395.94
IUPAC Name5-(aminomethyl)-N-(4-bromo-2,5-difluorophenyl)-2-methylthiophene-3-sulfonamide
SMILESCc1sc(CN)cc1S(=O)(=O)Nc1cc(F)c(Br)cc1F
InChIInChI=1S/C12H11BrF2N2O2S2/c1-6-12(2-7(5-16)20-6)21(18,19)17-11-4-9(14)8(13)3-10(11)15/h2-4,17H,5,16H2,1H3
InChIKeyWQFMVZYZUZNQLS-UHFFFAOYSA-N
XLogP3.36
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.27
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

5-(aminomethyl)-N-(4-bromo-2-fluorophenyl)-2-methylthiophene-3-sulfonamide
CID 106058485
5-(aminomethyl)-N-(2,5-dibromophenyl)-2-methylthiophene-3-sulfonamide
CID 106007333
5-(aminomethyl)-N-(5-bromo-2-chlorophenyl)-2-methylthiophene-3-sulfonamide
CID 106056715
5-(aminomethyl)-N-(2-chloro-4-fluorophenyl)-2-methylthiophene-3-sulfonamide
CID 106029213
5-(aminomethyl)-N-(2,4-dichlorophenyl)-2-methylthiophene-3-sulfonamide
CID 106057468
5-(aminomethyl)-N-(4-fluoro-2-methoxyphenyl)-2-methylthiophene-3-sulfonamide
CID 106052167
5-(aminomethyl)-N-(2-chlorophenyl)-2-methylthiophene-3-sulfonamide
CID 106061940
N-(4-bromo-2,5-difluorophenyl)-5-methylthiophene-2-sulfonamide
CID 103844041
5-(aminomethyl)-N-(4-chloro-2-iodophenyl)-2-methylthiophene-3-sulfonamide
CID 106087437
5-(aminomethyl)-N-(4-bromo-5-fluoro-2-methylphenyl)thiophene-3-sulfonamide
CID 106083113
5-bromo-N-(4-bromo-2,5-difluorophenyl)thiophene-2-sulfonamide
CID 103844048
5-(aminomethyl)-2-methyl-N-pyrimidin-5-ylthiophene-3-sulfonamide
CID 106088723

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-N-(4-bromo-2,5-difluorophenyl)-2-methylthiophene-3-sulfonamide?
The IUPAC name of 5-(aminomethyl)-N-(4-bromo-2,5-difluorophenyl)-2-methylthiophene-3-sulfonamide (CID 106088832) is 5-(aminomethyl)-N-(4-bromo-2,5-difluorophenyl)-2-methylthiophene-3-sulfonamide.
What is the SMILES notation for 5-(aminomethyl)-N-(4-bromo-2,5-difluorophenyl)-2-methylthiophene-3-sulfonamide?
The canonical SMILES for 5-(aminomethyl)-N-(4-bromo-2,5-difluorophenyl)-2-methylthiophene-3-sulfonamide is Cc1sc(CN)cc1S(=O)(=O)Nc1cc(F)c(Br)cc1F.
What is the InChIKey of 5-(aminomethyl)-N-(4-bromo-2,5-difluorophenyl)-2-methylthiophene-3-sulfonamide?
The InChIKey is WQFMVZYZUZNQLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrF2N2O2S2/c1-6-12(2-7(5-16)20-6)21(18,19)17-11-4-9(14)8(13)3-10(11)15/h2-4,17H,5,16H2,1H3.
What are the key properties of 5-(aminomethyl)-N-(4-bromo-2,5-difluorophenyl)-2-methylthiophene-3-sulfonamide?
5-(aminomethyl)-N-(4-bromo-2,5-difluorophenyl)-2-methylthiophene-3-sulfonamide has a molecular weight of 397.27 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-N-(4-bromo-2,5-difluorophenyl)-2-methylthiophene-3-sulfonamide is sourced from PubChem (CID 106088832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).