5-(aminomethyl)-3-bromo-2-methyl-N-(3-methylbutyl)benzenesulfonamide

C13H21BrN2O2S — CID 106059205

IUPAC5-(aminomethyl)-3-bromo-2-methyl-N-(3-methylbutyl)benzenesulfonamide
SMILESCc1c(Br)cc(CN)cc1S(=O)(=O)NCCC(C)C
InChIInChI=1S/C13H21BrN2O2S/c1-9(2)4-5-16-19(17,18)13-7-11(8-15)6-12(14)10(13)3/h6-7,9,16H,4-5,8,15H2,1-3H3
InChIKeySMROKQYOQMQNPQ-UHFFFAOYSA-N
MW349.29 g/mol
LogP2.54
Rot. Bonds6

About 5-(aminomethyl)-3-bromo-2-methyl-N-(3-methylbutyl)benzenesulfonamide

5-(aminomethyl)-3-bromo-2-methyl-N-(3-methylbutyl)benzenesulfonamide (PubChem CID 106059205) has the molecular formula C13H21BrN2O2S and a molecular weight of 349.29 g/mol. Its IUPAC name is 5-(aminomethyl)-3-bromo-2-methyl-N-(3-methylbutyl)benzenesulfonamide.

Molecular Properties

Compound Name5-(aminomethyl)-3-bromo-2-methyl-N-(3-methylbutyl)benzenesulfonamide
PubChem CID106059205
Molecular FormulaC13H21BrN2O2S
Molecular Weight349.29 g/mol
Exact Mass348.05
IUPAC Name5-(aminomethyl)-3-bromo-2-methyl-N-(3-methylbutyl)benzenesulfonamide
SMILESCc1c(Br)cc(CN)cc1S(=O)(=O)NCCC(C)C
InChIInChI=1S/C13H21BrN2O2S/c1-9(2)4-5-16-19(17,18)13-7-11(8-15)6-12(14)10(13)3/h6-7,9,16H,4-5,8,15H2,1-3H3
InChIKeySMROKQYOQMQNPQ-UHFFFAOYSA-N
XLogP2.54
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.29
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-(aminomethyl)-3-bromo-2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide
CID 106433770
5-(aminomethyl)-2,3-difluoro-N-(3-methylbutyl)benzenesulfonamide
CID 106059156
5-(aminomethyl)-3-bromo-N-(2-butoxyethyl)-2-methylbenzenesulfonamide
CID 106017604
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)-3-bromo-N-[(3-bromothiophen-2-yl)methyl]-2-methylbenzenesulfonamide
CID 81481745
5-(aminomethyl)-3-bromo-2-methyl-N-phenylbenzenesulfonamide
CID 81488210
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)-2-methyl-N-(3-methylbutyl)furan-3-sulfonamide
CID 106059070
5-(aminomethyl)-3-bromo-N-(1H-imidazol-2-ylmethyl)-2-methylbenzenesulfonamide
CID 106069335
5-(aminomethyl)-3-bromo-2-methyl-N-(1-methylcyclopentyl)benzenesulfonamide
CID 81487837

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-3-bromo-2-methyl-N-(3-methylbutyl)benzenesulfonamide?
The IUPAC name of 5-(aminomethyl)-3-bromo-2-methyl-N-(3-methylbutyl)benzenesulfonamide (CID 106059205) is 5-(aminomethyl)-3-bromo-2-methyl-N-(3-methylbutyl)benzenesulfonamide.
What is the SMILES notation for 5-(aminomethyl)-3-bromo-2-methyl-N-(3-methylbutyl)benzenesulfonamide?
The canonical SMILES for 5-(aminomethyl)-3-bromo-2-methyl-N-(3-methylbutyl)benzenesulfonamide is Cc1c(Br)cc(CN)cc1S(=O)(=O)NCCC(C)C.
What is the InChIKey of 5-(aminomethyl)-3-bromo-2-methyl-N-(3-methylbutyl)benzenesulfonamide?
The InChIKey is SMROKQYOQMQNPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2O2S/c1-9(2)4-5-16-19(17,18)13-7-11(8-15)6-12(14)10(13)3/h6-7,9,16H,4-5,8,15H2,1-3H3.
What are the key properties of 5-(aminomethyl)-3-bromo-2-methyl-N-(3-methylbutyl)benzenesulfonamide?
5-(aminomethyl)-3-bromo-2-methyl-N-(3-methylbutyl)benzenesulfonamide has a molecular weight of 349.29 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-3-bromo-2-methyl-N-(3-methylbutyl)benzenesulfonamide is sourced from PubChem (CID 106059205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).