4-(bromomethyl)-N-[(4-ethylphenyl)methyl]benzenesulfonamide

C16H18BrNO2S — CID 106900636

IUPAC4-(bromomethyl)-N-[(4-ethylphenyl)methyl]benzenesulfonamide
SMILESCCc1ccc(CNS(=O)(=O)c2ccc(CBr)cc2)cc1
InChIInChI=1S/C16H18BrNO2S/c1-2-13-3-5-15(6-4-13)12-18-21(19,20)16-9-7-14(11-17)8-10-16/h3-10,18H,2,11-12H2,1H3
InChIKeyTXOZGHQXCYHXAC-UHFFFAOYSA-N
MW368.30 g/mol
LogP3.62
Rot. Bonds6

About 4-(bromomethyl)-N-[(4-ethylphenyl)methyl]benzenesulfonamide

4-(bromomethyl)-N-[(4-ethylphenyl)methyl]benzenesulfonamide (PubChem CID 106900636) has the molecular formula C16H18BrNO2S and a molecular weight of 368.30 g/mol. Its IUPAC name is 4-(bromomethyl)-N-[(4-ethylphenyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-(bromomethyl)-N-[(4-ethylphenyl)methyl]benzenesulfonamide
PubChem CID106900636
Molecular FormulaC16H18BrNO2S
Molecular Weight368.30 g/mol
Exact Mass367.02
IUPAC Name4-(bromomethyl)-N-[(4-ethylphenyl)methyl]benzenesulfonamide
SMILESCCc1ccc(CNS(=O)(=O)c2ccc(CBr)cc2)cc1
InChIInChI=1S/C16H18BrNO2S/c1-2-13-3-5-15(6-4-13)12-18-21(19,20)16-9-7-14(11-17)8-10-16/h3-10,18H,2,11-12H2,1H3
InChIKeyTXOZGHQXCYHXAC-UHFFFAOYSA-N
XLogP3.62
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.30
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(bromomethyl)-N-[(4-fluorophenyl)methyl]benzenesulfonamide
CID 57017783
N-[(4-ethylphenyl)methyl]-4-hydrazinylbenzenesulfonamide
CID 106900182
4-ethyl-N-[(3,4,5-trifluorophenyl)methyl]benzenesulfonamide
CID 25046521
4-(bromomethyl)-N-prop-2-ynylbenzenesulfonamide
CID 65480400
4-(bromomethyl)-N-[(5-methylfuran-2-yl)methyl]benzenesulfonamide
CID 65481426
N-[(4-bromophenyl)methyl]-4-methylbenzenesulfonamide
CID 3370668
4-bromo-N-[(4-methylsulfonylphenyl)methyl]benzenesulfonamide
CID 3774479
3-amino-4-chloro-N-[(4-ethylphenyl)methyl]benzenesulfonamide
CID 106899207
N-(2-aminoethyl)-4-ethylbenzenesulfonamide
CID 28753957
4-(bromomethyl)-N-(2-fluoroethyl)benzenesulfonamide
CID 88616743
4-(bromomethyl)-N-[(2S)-2-hydroxypropyl]benzenesulfonamide
CID 107858958
4-(bromomethyl)-N-[(5-methylpyrazin-2-yl)methyl]benzenesulfonamide
CID 65479645

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-N-[(4-ethylphenyl)methyl]benzenesulfonamide?
The IUPAC name of 4-(bromomethyl)-N-[(4-ethylphenyl)methyl]benzenesulfonamide (CID 106900636) is 4-(bromomethyl)-N-[(4-ethylphenyl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-(bromomethyl)-N-[(4-ethylphenyl)methyl]benzenesulfonamide?
The canonical SMILES for 4-(bromomethyl)-N-[(4-ethylphenyl)methyl]benzenesulfonamide is CCc1ccc(CNS(=O)(=O)c2ccc(CBr)cc2)cc1.
What is the InChIKey of 4-(bromomethyl)-N-[(4-ethylphenyl)methyl]benzenesulfonamide?
The InChIKey is TXOZGHQXCYHXAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO2S/c1-2-13-3-5-15(6-4-13)12-18-21(19,20)16-9-7-14(11-17)8-10-16/h3-10,18H,2,11-12H2,1H3.
What are the key properties of 4-(bromomethyl)-N-[(4-ethylphenyl)methyl]benzenesulfonamide?
4-(bromomethyl)-N-[(4-ethylphenyl)methyl]benzenesulfonamide has a molecular weight of 368.30 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-N-[(4-ethylphenyl)methyl]benzenesulfonamide is sourced from PubChem (CID 106900636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).