2-bromo-4-(methylaminomethyl)-N-(2-propan-2-yloxyethyl)benzenesulfonamide

C13H21BrN2O3S — CID 106077493

IUPAC2-bromo-4-(methylaminomethyl)-N-(2-propan-2-yloxyethyl)benzenesulfonamide
SMILESCNCc1ccc(S(=O)(=O)NCCOC(C)C)c(Br)c1
InChIInChI=1S/C13H21BrN2O3S/c1-10(2)19-7-6-16-20(17,18)13-5-4-11(9-15-3)8-12(13)14/h4-5,8,10,15-16H,6-7,9H2,1-3H3
InChIKeyOMHGJBXIYAPGAI-UHFFFAOYSA-N
MW365.29 g/mol
LogP1.87
Rot. Bonds8

About 2-bromo-4-(methylaminomethyl)-N-(2-propan-2-yloxyethyl)benzenesulfonamide

2-bromo-4-(methylaminomethyl)-N-(2-propan-2-yloxyethyl)benzenesulfonamide (PubChem CID 106077493) has the molecular formula C13H21BrN2O3S and a molecular weight of 365.29 g/mol. Its IUPAC name is 2-bromo-4-(methylaminomethyl)-N-(2-propan-2-yloxyethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-4-(methylaminomethyl)-N-(2-propan-2-yloxyethyl)benzenesulfonamide
PubChem CID106077493
Molecular FormulaC13H21BrN2O3S
Molecular Weight365.29 g/mol
Exact Mass364.05
IUPAC Name2-bromo-4-(methylaminomethyl)-N-(2-propan-2-yloxyethyl)benzenesulfonamide
SMILESCNCc1ccc(S(=O)(=O)NCCOC(C)C)c(Br)c1
InChIInChI=1S/C13H21BrN2O3S/c1-10(2)19-7-6-16-20(17,18)13-5-4-11(9-15-3)8-12(13)14/h4-5,8,10,15-16H,6-7,9H2,1-3H3
InChIKeyOMHGJBXIYAPGAI-UHFFFAOYSA-N
XLogP1.87
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.29
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-bromo-4-(methylaminomethyl)-N-pentylbenzenesulfonamide
CID 106058201
5-(aminomethyl)-2-bromo-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 106077537
2-bromo-5-(methylaminomethyl)-N-(2-propan-2-yloxyethyl)thiophene-3-sulfonamide
CID 106077638
5-(methylaminomethyl)-N-(2-propan-2-yloxyethyl)pyridine-2-sulfonamide
CID 106077591
2-bromo-N-(2-ethoxyethyl)-5-(methylaminomethyl)benzenesulfonamide
CID 106019809
2,4-dichloro-3-(methylaminomethyl)-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 106077414
4-(ethylaminomethyl)-2-fluoro-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 106077617
2-bromo-N-(2-imidazol-1-ylethyl)-4-(methylaminomethyl)benzenesulfonamide
CID 106018081
2-bromo-N-[2-(1H-imidazol-5-yl)ethyl]-4-(methylaminomethyl)benzenesulfonamide
CID 106066538
2-bromo-N-[2-(1H-imidazol-2-yl)ethyl]-4-(methylaminomethyl)benzenesulfonamide
CID 106085186
5-amino-4-bromo-2-methyl-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 114626119
2,4-difluoro-3-(methylaminomethyl)-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 106077459

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(methylaminomethyl)-N-(2-propan-2-yloxyethyl)benzenesulfonamide?
The IUPAC name of 2-bromo-4-(methylaminomethyl)-N-(2-propan-2-yloxyethyl)benzenesulfonamide (CID 106077493) is 2-bromo-4-(methylaminomethyl)-N-(2-propan-2-yloxyethyl)benzenesulfonamide.
What is the SMILES notation for 2-bromo-4-(methylaminomethyl)-N-(2-propan-2-yloxyethyl)benzenesulfonamide?
The canonical SMILES for 2-bromo-4-(methylaminomethyl)-N-(2-propan-2-yloxyethyl)benzenesulfonamide is CNCc1ccc(S(=O)(=O)NCCOC(C)C)c(Br)c1.
What is the InChIKey of 2-bromo-4-(methylaminomethyl)-N-(2-propan-2-yloxyethyl)benzenesulfonamide?
The InChIKey is OMHGJBXIYAPGAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2O3S/c1-10(2)19-7-6-16-20(17,18)13-5-4-11(9-15-3)8-12(13)14/h4-5,8,10,15-16H,6-7,9H2,1-3H3.
What are the key properties of 2-bromo-4-(methylaminomethyl)-N-(2-propan-2-yloxyethyl)benzenesulfonamide?
2-bromo-4-(methylaminomethyl)-N-(2-propan-2-yloxyethyl)benzenesulfonamide has a molecular weight of 365.29 g/mol, XLogP of 1.87, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(methylaminomethyl)-N-(2-propan-2-yloxyethyl)benzenesulfonamide is sourced from PubChem (CID 106077493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).