4-(aminomethyl)-2-bromo-N-(2-methyloxan-4-yl)benzenesulfonamide

C13H19BrN2O3S — CID 106093875

IUPAC4-(aminomethyl)-2-bromo-N-(2-methyloxan-4-yl)benzenesulfonamide
SMILESCC1CC(NS(=O)(=O)c2ccc(CN)cc2Br)CCO1
InChIInChI=1S/C13H19BrN2O3S/c1-9-6-11(4-5-19-9)16-20(17,18)13-3-2-10(8-15)7-12(13)14/h2-3,7,9,11,16H,4-6,8,15H2,1H3
InChIKeyDQDNMQYGQZPLNO-UHFFFAOYSA-N
MW363.28 g/mol
LogP1.75
Rot. Bonds4

About 4-(aminomethyl)-2-bromo-N-(2-methyloxan-4-yl)benzenesulfonamide

4-(aminomethyl)-2-bromo-N-(2-methyloxan-4-yl)benzenesulfonamide (PubChem CID 106093875) has the molecular formula C13H19BrN2O3S and a molecular weight of 363.28 g/mol. Its IUPAC name is 4-(aminomethyl)-2-bromo-N-(2-methyloxan-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-(aminomethyl)-2-bromo-N-(2-methyloxan-4-yl)benzenesulfonamide
PubChem CID106093875
Molecular FormulaC13H19BrN2O3S
Molecular Weight363.28 g/mol
Exact Mass362.03
IUPAC Name4-(aminomethyl)-2-bromo-N-(2-methyloxan-4-yl)benzenesulfonamide
SMILESCC1CC(NS(=O)(=O)c2ccc(CN)cc2Br)CCO1
InChIInChI=1S/C13H19BrN2O3S/c1-9-6-11(4-5-19-9)16-20(17,18)13-3-2-10(8-15)7-12(13)14/h2-3,7,9,11,16H,4-6,8,15H2,1H3
InChIKeyDQDNMQYGQZPLNO-UHFFFAOYSA-N
XLogP1.75
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.28
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(aminomethyl)-2,3-dimethyl-N-(2-methyloxan-4-yl)benzenesulfonamide
CID 106093981
5-(aminomethyl)-2-bromo-N-(3-methylcyclohexyl)benzenesulfonamide
CID 106027504
2-fluoro-5-(methylaminomethyl)-N-(2-methyloxan-4-yl)benzenesulfonamide
CID 106093867
4-(aminomethyl)-2-bromo-N-(2-methylsulfanylcyclopentyl)benzenesulfonamide
CID 106091659
4-(aminomethyl)-2-bromo-N-[(3-methylcyclohexyl)methyl]benzenesulfonamide
CID 106090828
4-(aminomethyl)-2-bromo-N-(1-cyclopropylethyl)benzenesulfonamide
CID 114134360
3-fluoro-4-[(2-methyloxan-4-yl)sulfamoyl]benzoic acid
CID 104654796
2,4-difluoro-3-(hydroxymethyl)-N-(2-methyloxan-4-yl)benzenesulfonamide
CID 106002581
5-bromo-4-[(2-methyloxan-4-yl)sulfamoyl]thiophene-2-carboxylic acid
CID 104654800
4-(aminomethyl)-N-(2,2-dimethyloxan-4-yl)-2-methylbenzenesulfonamide
CID 106997091
4-(aminomethyl)-N-(1,2-dimethylpiperidin-4-yl)-2-fluorobenzenesulfonamide
CID 106074086
N-(2-methyloxan-4-yl)-4-oxo-1H-pyridine-3-sulfonamide
CID 114109226

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-2-bromo-N-(2-methyloxan-4-yl)benzenesulfonamide?
The IUPAC name of 4-(aminomethyl)-2-bromo-N-(2-methyloxan-4-yl)benzenesulfonamide (CID 106093875) is 4-(aminomethyl)-2-bromo-N-(2-methyloxan-4-yl)benzenesulfonamide.
What is the SMILES notation for 4-(aminomethyl)-2-bromo-N-(2-methyloxan-4-yl)benzenesulfonamide?
The canonical SMILES for 4-(aminomethyl)-2-bromo-N-(2-methyloxan-4-yl)benzenesulfonamide is CC1CC(NS(=O)(=O)c2ccc(CN)cc2Br)CCO1.
What is the InChIKey of 4-(aminomethyl)-2-bromo-N-(2-methyloxan-4-yl)benzenesulfonamide?
The InChIKey is DQDNMQYGQZPLNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O3S/c1-9-6-11(4-5-19-9)16-20(17,18)13-3-2-10(8-15)7-12(13)14/h2-3,7,9,11,16H,4-6,8,15H2,1H3.
What are the key properties of 4-(aminomethyl)-2-bromo-N-(2-methyloxan-4-yl)benzenesulfonamide?
4-(aminomethyl)-2-bromo-N-(2-methyloxan-4-yl)benzenesulfonamide has a molecular weight of 363.28 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-2-bromo-N-(2-methyloxan-4-yl)benzenesulfonamide is sourced from PubChem (CID 106093875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).