2-bromo-4-(methylaminomethyl)-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzenesulfonamide

C12H14BrN3O3S2 — CID 106383993

IUPAC2-bromo-4-(methylaminomethyl)-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzenesulfonamide
SMILESCNCc1ccc(S(=O)(=O)NCc2csc(=O)[nH]2)c(Br)c1
InChIInChI=1S/C12H14BrN3O3S2/c1-14-5-8-2-3-11(10(13)4-8)21(18,19)15-6-9-7-20-12(17)16-9/h2-4,7,14-15H,5-6H2,1H3,(H,16,17)
InChIKeyCTYKKJIFMHHDAU-UHFFFAOYSA-N
MW392.30 g/mol
LogP1.40
Rot. Bonds6

About 2-bromo-4-(methylaminomethyl)-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzenesulfonamide

2-bromo-4-(methylaminomethyl)-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzenesulfonamide (PubChem CID 106383993) has the molecular formula C12H14BrN3O3S2 and a molecular weight of 392.30 g/mol. Its IUPAC name is 2-bromo-4-(methylaminomethyl)-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-4-(methylaminomethyl)-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzenesulfonamide
PubChem CID106383993
Molecular FormulaC12H14BrN3O3S2
Molecular Weight392.30 g/mol
Exact Mass390.97
IUPAC Name2-bromo-4-(methylaminomethyl)-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzenesulfonamide
SMILESCNCc1ccc(S(=O)(=O)NCc2csc(=O)[nH]2)c(Br)c1
InChIInChI=1S/C12H14BrN3O3S2/c1-14-5-8-2-3-11(10(13)4-8)21(18,19)15-6-9-7-20-12(17)16-9/h2-4,7,14-15H,5-6H2,1H3,(H,16,17)
InChIKeyCTYKKJIFMHHDAU-UHFFFAOYSA-N
XLogP1.40
TPSA91.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.30
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2,4-dibromo-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzenesulfonamide
CID 113341895
2-chloro-5-(methylaminomethyl)-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzenesulfonamide
CID 106383869
5-(aminomethyl)-2-ethyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzenesulfonamide
CID 106383991
2-bromo-N-(1H-imidazol-2-ylmethyl)-4-(methylaminomethyl)benzenesulfonamide
CID 106069259
3-bromo-4-methoxy-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzenesulfonamide
CID 103774906
2-bromo-4-(methylaminomethyl)-N-pentylbenzenesulfonamide
CID 106058201
5-bromo-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylsulfamoyl]furan-2-carboxylic acid
CID 106379599
5-(aminomethyl)-2-bromo-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]thiophene-3-sulfonamide
CID 106383980
2-bromo-N-[2-(1H-imidazol-5-yl)ethyl]-4-(methylaminomethyl)benzenesulfonamide
CID 106066538
4-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]-3H-1,3-thiazol-2-one
CID 114181350
2-bromo-4-(methylaminomethyl)-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 106077493
2-chloro-5-cyano-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzenesulfonamide
CID 104919318

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(methylaminomethyl)-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzenesulfonamide?
The IUPAC name of 2-bromo-4-(methylaminomethyl)-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzenesulfonamide (CID 106383993) is 2-bromo-4-(methylaminomethyl)-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 2-bromo-4-(methylaminomethyl)-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzenesulfonamide?
The canonical SMILES for 2-bromo-4-(methylaminomethyl)-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzenesulfonamide is CNCc1ccc(S(=O)(=O)NCc2csc(=O)[nH]2)c(Br)c1.
What is the InChIKey of 2-bromo-4-(methylaminomethyl)-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzenesulfonamide?
The InChIKey is CTYKKJIFMHHDAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O3S2/c1-14-5-8-2-3-11(10(13)4-8)21(18,19)15-6-9-7-20-12(17)16-9/h2-4,7,14-15H,5-6H2,1H3,(H,16,17).
What are the key properties of 2-bromo-4-(methylaminomethyl)-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzenesulfonamide?
2-bromo-4-(methylaminomethyl)-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzenesulfonamide has a molecular weight of 392.30 g/mol, XLogP of 1.40, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(methylaminomethyl)-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 106383993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).