4-(bromomethyl)-N-[4-(dimethylamino)butan-2-yl]benzenesulfonamide

C13H21BrN2O2S — CID 65480832

IUPAC4-(bromomethyl)-N-[4-(dimethylamino)butan-2-yl]benzenesulfonamide
SMILESCC(CCN(C)C)NS(=O)(=O)c1ccc(CBr)cc1
InChIInChI=1S/C13H21BrN2O2S/c1-11(8-9-16(2)3)15-19(17,18)13-6-4-12(10-14)5-7-13/h4-7,11,15H,8-10H2,1-3H3
InChIKeyBQHMDPXEVSCFPU-UHFFFAOYSA-N
MW349.29 g/mol
LogP2.20
Rot. Bonds7

About 4-(bromomethyl)-N-[4-(dimethylamino)butan-2-yl]benzenesulfonamide

4-(bromomethyl)-N-[4-(dimethylamino)butan-2-yl]benzenesulfonamide (PubChem CID 65480832) has the molecular formula C13H21BrN2O2S and a molecular weight of 349.29 g/mol. Its IUPAC name is 4-(bromomethyl)-N-[4-(dimethylamino)butan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-(bromomethyl)-N-[4-(dimethylamino)butan-2-yl]benzenesulfonamide
PubChem CID65480832
Molecular FormulaC13H21BrN2O2S
Molecular Weight349.29 g/mol
Exact Mass348.05
IUPAC Name4-(bromomethyl)-N-[4-(dimethylamino)butan-2-yl]benzenesulfonamide
SMILESCC(CCN(C)C)NS(=O)(=O)c1ccc(CBr)cc1
InChIInChI=1S/C13H21BrN2O2S/c1-11(8-9-16(2)3)15-19(17,18)13-6-4-12(10-14)5-7-13/h4-7,11,15H,8-10H2,1-3H3
InChIKeyBQHMDPXEVSCFPU-UHFFFAOYSA-N
XLogP2.20
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.29
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(cyanomethyl)-N-[4-(dimethylamino)butan-2-yl]benzenesulfonamide
CID 79186157
4-(bromomethyl)-N-[4-(furan-2-yl)butan-2-yl]benzenesulfonamide
CID 65482008
N-[4-(dimethylamino)butan-2-yl]pyridine-3-sulfonamide
CID 71997346
2-bromo-N-[(2R)-4-(dimethylamino)butan-2-yl]benzenesulfonamide
CID 94227411
4-(bromomethyl)-N-(1-thiophen-3-ylpropan-2-yl)benzenesulfonamide
CID 65479835
3-(aminomethyl)-N-[4-(dimethylamino)butan-2-yl]-4-fluorobenzenesulfonamide
CID 63289077
N-[(2R)-4-(dimethylamino)butan-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 95637328
4-ethyl-N-pentan-2-ylbenzenesulfonamide
CID 19681870
4-(aminomethyl)-N-[4-(dimethylamino)butan-2-yl]-2-methoxybenzenesulfonamide
CID 106054924
4-(bromomethyl)-N-[(2S)-2-hydroxypropyl]benzenesulfonamide
CID 107858958
methyl 2-[[4-(bromomethyl)phenyl]sulfonylamino]propanoate
CID 65480230
4-(bromomethyl)-N-(1-morpholin-4-ylpropan-2-yl)benzenesulfonamide
CID 65479823

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-N-[4-(dimethylamino)butan-2-yl]benzenesulfonamide?
The IUPAC name of 4-(bromomethyl)-N-[4-(dimethylamino)butan-2-yl]benzenesulfonamide (CID 65480832) is 4-(bromomethyl)-N-[4-(dimethylamino)butan-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-(bromomethyl)-N-[4-(dimethylamino)butan-2-yl]benzenesulfonamide?
The canonical SMILES for 4-(bromomethyl)-N-[4-(dimethylamino)butan-2-yl]benzenesulfonamide is CC(CCN(C)C)NS(=O)(=O)c1ccc(CBr)cc1.
What is the InChIKey of 4-(bromomethyl)-N-[4-(dimethylamino)butan-2-yl]benzenesulfonamide?
The InChIKey is BQHMDPXEVSCFPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2O2S/c1-11(8-9-16(2)3)15-19(17,18)13-6-4-12(10-14)5-7-13/h4-7,11,15H,8-10H2,1-3H3.
What are the key properties of 4-(bromomethyl)-N-[4-(dimethylamino)butan-2-yl]benzenesulfonamide?
4-(bromomethyl)-N-[4-(dimethylamino)butan-2-yl]benzenesulfonamide has a molecular weight of 349.29 g/mol, XLogP of 2.20, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-N-[4-(dimethylamino)butan-2-yl]benzenesulfonamide is sourced from PubChem (CID 65480832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).