5-(aminomethyl)-2-bromo-N-(pyrimidin-4-ylmethyl)benzenesulfonamide

C12H13BrN4O2S — CID 106092595

IUPAC5-(aminomethyl)-2-bromo-N-(pyrimidin-4-ylmethyl)benzenesulfonamide
SMILESNCc1ccc(Br)c(S(=O)(=O)NCc2ccncn2)c1
InChIInChI=1S/C12H13BrN4O2S/c13-11-2-1-9(6-14)5-12(11)20(18,19)17-7-10-3-4-15-8-16-10/h1-5,8,17H,6-7,14H2
InChIKeyQTAPBAOJBLNXHH-UHFFFAOYSA-N
MW357.23 g/mol
LogP1.18
Rot. Bonds5

About 5-(aminomethyl)-2-bromo-N-(pyrimidin-4-ylmethyl)benzenesulfonamide

5-(aminomethyl)-2-bromo-N-(pyrimidin-4-ylmethyl)benzenesulfonamide (PubChem CID 106092595) has the molecular formula C12H13BrN4O2S and a molecular weight of 357.23 g/mol. Its IUPAC name is 5-(aminomethyl)-2-bromo-N-(pyrimidin-4-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name5-(aminomethyl)-2-bromo-N-(pyrimidin-4-ylmethyl)benzenesulfonamide
PubChem CID106092595
Molecular FormulaC12H13BrN4O2S
Molecular Weight357.23 g/mol
Exact Mass355.99
IUPAC Name5-(aminomethyl)-2-bromo-N-(pyrimidin-4-ylmethyl)benzenesulfonamide
SMILESNCc1ccc(Br)c(S(=O)(=O)NCc2ccncn2)c1
InChIInChI=1S/C12H13BrN4O2S/c13-11-2-1-9(6-14)5-12(11)20(18,19)17-7-10-3-4-15-8-16-10/h1-5,8,17H,6-7,14H2
InChIKeyQTAPBAOJBLNXHH-UHFFFAOYSA-N
XLogP1.18
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.23
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(aminomethyl)-2-bromo-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 106030802
5-(aminomethyl)-2-bromo-N-[(3-methyl-4-pyridinyl)methyl]benzenesulfonamide
CID 106083558
5-(aminomethyl)-2-bromo-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]benzenesulfonamide
CID 106378308
5-(aminomethyl)-2-bromo-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide
CID 106015383
5-bromo-N-(pyrimidin-4-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide
CID 166317097
5-(aminomethyl)-2-bromo-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 106077537
4-(aminomethyl)-2-bromo-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 106030727
4-(aminomethyl)-2-bromo-N-[(3-methyl-4-pyridinyl)methyl]benzenesulfonamide
CID 106083522
5-(aminomethyl)-2-bromo-N-[3-(triazol-1-yl)propyl]benzenesulfonamide
CID 106077026
2-bromo-5-(methylaminomethyl)-N-(pyridazin-3-ylmethyl)benzenesulfonamide
CID 106089507
5-(aminomethyl)-2-methoxy-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 28717822
5-(aminomethyl)-2-fluoro-N-[(2-methylpyrimidin-4-yl)methyl]benzenesulfonamide
CID 106013710

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-2-bromo-N-(pyrimidin-4-ylmethyl)benzenesulfonamide?
The IUPAC name of 5-(aminomethyl)-2-bromo-N-(pyrimidin-4-ylmethyl)benzenesulfonamide (CID 106092595) is 5-(aminomethyl)-2-bromo-N-(pyrimidin-4-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 5-(aminomethyl)-2-bromo-N-(pyrimidin-4-ylmethyl)benzenesulfonamide?
The canonical SMILES for 5-(aminomethyl)-2-bromo-N-(pyrimidin-4-ylmethyl)benzenesulfonamide is NCc1ccc(Br)c(S(=O)(=O)NCc2ccncn2)c1.
What is the InChIKey of 5-(aminomethyl)-2-bromo-N-(pyrimidin-4-ylmethyl)benzenesulfonamide?
The InChIKey is QTAPBAOJBLNXHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN4O2S/c13-11-2-1-9(6-14)5-12(11)20(18,19)17-7-10-3-4-15-8-16-10/h1-5,8,17H,6-7,14H2.
What are the key properties of 5-(aminomethyl)-2-bromo-N-(pyrimidin-4-ylmethyl)benzenesulfonamide?
5-(aminomethyl)-2-bromo-N-(pyrimidin-4-ylmethyl)benzenesulfonamide has a molecular weight of 357.23 g/mol, XLogP of 1.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-2-bromo-N-(pyrimidin-4-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 106092595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).