5-(aminomethyl)-3-bromo-N-(1H-imidazol-2-ylmethyl)-2-methylbenzenesulfonamide

C12H15BrN4O2S — CID 106069335

IUPAC5-(aminomethyl)-3-bromo-N-(1H-imidazol-2-ylmethyl)-2-methylbenzenesulfonamide
SMILESCc1c(Br)cc(CN)cc1S(=O)(=O)NCc1ncc[nH]1
InChIInChI=1S/C12H15BrN4O2S/c1-8-10(13)4-9(6-14)5-11(8)20(18,19)17-7-12-15-2-3-16-12/h2-5,17H,6-7,14H2,1H3,(H,15,16)
InChIKeyGDPKKPIXIDCKKV-UHFFFAOYSA-N
MW359.25 g/mol
LogP1.42
Rot. Bonds5

About 5-(aminomethyl)-3-bromo-N-(1H-imidazol-2-ylmethyl)-2-methylbenzenesulfonamide

5-(aminomethyl)-3-bromo-N-(1H-imidazol-2-ylmethyl)-2-methylbenzenesulfonamide (PubChem CID 106069335) has the molecular formula C12H15BrN4O2S and a molecular weight of 359.25 g/mol. Its IUPAC name is 5-(aminomethyl)-3-bromo-N-(1H-imidazol-2-ylmethyl)-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-(aminomethyl)-3-bromo-N-(1H-imidazol-2-ylmethyl)-2-methylbenzenesulfonamide
PubChem CID106069335
Molecular FormulaC12H15BrN4O2S
Molecular Weight359.25 g/mol
Exact Mass358.01
IUPAC Name5-(aminomethyl)-3-bromo-N-(1H-imidazol-2-ylmethyl)-2-methylbenzenesulfonamide
SMILESCc1c(Br)cc(CN)cc1S(=O)(=O)NCc1ncc[nH]1
InChIInChI=1S/C12H15BrN4O2S/c1-8-10(13)4-9(6-14)5-11(8)20(18,19)17-7-12-15-2-3-16-12/h2-5,17H,6-7,14H2,1H3,(H,15,16)
InChIKeyGDPKKPIXIDCKKV-UHFFFAOYSA-N
XLogP1.42
TPSA100.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.25
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-(aminomethyl)-N-[2-(1H-imidazol-2-yl)ethyl]-2,3-dimethylbenzenesulfonamide
CID 106085239
2-bromo-N-(1H-imidazol-2-ylmethyl)-4-(methylaminomethyl)benzenesulfonamide
CID 106069259
5-(aminomethyl)-3-bromo-2-methyl-N-(2H-tetrazol-5-ylmethyl)benzenesulfonamide
CID 106051610
5-(aminomethyl)-3-bromo-2-methyl-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
CID 106016086
5-(aminomethyl)-3-bromo-N-[(3-bromothiophen-2-yl)methyl]-2-methylbenzenesulfonamide
CID 81481745
5-(aminomethyl)-3-bromo-2-methyl-N-(3-methylbutyl)benzenesulfonamide
CID 106059205
N-(1H-imidazol-2-ylmethyl)-2,5-dimethylthiophene-3-sulfonamide
CID 64531136
5-(aminomethyl)-3-bromo-2-methyl-N-(2-pyrazol-1-ylethyl)benzenesulfonamide
CID 106054607
5-(aminomethyl)-3-bromo-2-methyl-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]benzenesulfonamide
CID 106411171
5-(aminomethyl)-2-bromo-3-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 106013548
3-(aminomethyl)-5-chloro-2-fluoro-N-(1H-imidazol-2-ylmethyl)benzenesulfonamide
CID 106069348
3-amino-N-(1H-imidazol-2-ylmethyl)-5-methylbenzenesulfonamide
CID 64519368

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-3-bromo-N-(1H-imidazol-2-ylmethyl)-2-methylbenzenesulfonamide?
The IUPAC name of 5-(aminomethyl)-3-bromo-N-(1H-imidazol-2-ylmethyl)-2-methylbenzenesulfonamide (CID 106069335) is 5-(aminomethyl)-3-bromo-N-(1H-imidazol-2-ylmethyl)-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-(aminomethyl)-3-bromo-N-(1H-imidazol-2-ylmethyl)-2-methylbenzenesulfonamide?
The canonical SMILES for 5-(aminomethyl)-3-bromo-N-(1H-imidazol-2-ylmethyl)-2-methylbenzenesulfonamide is Cc1c(Br)cc(CN)cc1S(=O)(=O)NCc1ncc[nH]1.
What is the InChIKey of 5-(aminomethyl)-3-bromo-N-(1H-imidazol-2-ylmethyl)-2-methylbenzenesulfonamide?
The InChIKey is GDPKKPIXIDCKKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN4O2S/c1-8-10(13)4-9(6-14)5-11(8)20(18,19)17-7-12-15-2-3-16-12/h2-5,17H,6-7,14H2,1H3,(H,15,16).
What are the key properties of 5-(aminomethyl)-3-bromo-N-(1H-imidazol-2-ylmethyl)-2-methylbenzenesulfonamide?
5-(aminomethyl)-3-bromo-N-(1H-imidazol-2-ylmethyl)-2-methylbenzenesulfonamide has a molecular weight of 359.25 g/mol, XLogP of 1.42, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-3-bromo-N-(1H-imidazol-2-ylmethyl)-2-methylbenzenesulfonamide is sourced from PubChem (CID 106069335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).