N-benzyl-2-bromo-N-(1-phenylmethoxybut-3-en-2-yl)benzenesulfonamide

C24H24BrNO3S — CID 16746519

IUPACN-benzyl-2-bromo-N-(1-phenylmethoxybut-3-en-2-yl)benzenesulfonamide
SMILESC=CC(COCc1ccccc1)N(Cc1ccccc1)S(=O)(=O)c1ccccc1Br
InChIInChI=1S/C24H24BrNO3S/c1-2-22(19-29-18-21-13-7-4-8-14-21)26(17-20-11-5-3-6-12-20)30(27,28)24-16-10-9-15-23(24)25/h2-16,22H,1,17-19H2
InChIKeyJCRUFIHIIRWYGT-UHFFFAOYSA-N
MW486.43 g/mol
LogP5.41
Rot. Bonds10

About N-benzyl-2-bromo-N-(1-phenylmethoxybut-3-en-2-yl)benzenesulfonamide

N-benzyl-2-bromo-N-(1-phenylmethoxybut-3-en-2-yl)benzenesulfonamide (PubChem CID 16746519) has the molecular formula C24H24BrNO3S and a molecular weight of 486.43 g/mol. Its IUPAC name is N-benzyl-2-bromo-N-(1-phenylmethoxybut-3-en-2-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-2-bromo-N-(1-phenylmethoxybut-3-en-2-yl)benzenesulfonamide
PubChem CID16746519
Molecular FormulaC24H24BrNO3S
Molecular Weight486.43 g/mol
Exact Mass485.07
IUPAC NameN-benzyl-2-bromo-N-(1-phenylmethoxybut-3-en-2-yl)benzenesulfonamide
SMILESC=CC(COCc1ccccc1)N(Cc1ccccc1)S(=O)(=O)c1ccccc1Br
InChIInChI=1S/C24H24BrNO3S/c1-2-22(19-29-18-21-13-7-4-8-14-21)26(17-20-11-5-3-6-12-20)30(27,28)24-16-10-9-15-23(24)25/h2-16,22H,1,17-19H2
InChIKeyJCRUFIHIIRWYGT-UHFFFAOYSA-N
XLogP5.41
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.43
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-bromo-N-(1-phenylmethoxybut-3-en-2-yl)benzenesulfonamide?
The IUPAC name of N-benzyl-2-bromo-N-(1-phenylmethoxybut-3-en-2-yl)benzenesulfonamide (CID 16746519) is N-benzyl-2-bromo-N-(1-phenylmethoxybut-3-en-2-yl)benzenesulfonamide.
What is the SMILES notation for N-benzyl-2-bromo-N-(1-phenylmethoxybut-3-en-2-yl)benzenesulfonamide?
The canonical SMILES for N-benzyl-2-bromo-N-(1-phenylmethoxybut-3-en-2-yl)benzenesulfonamide is C=CC(COCc1ccccc1)N(Cc1ccccc1)S(=O)(=O)c1ccccc1Br.
What is the InChIKey of N-benzyl-2-bromo-N-(1-phenylmethoxybut-3-en-2-yl)benzenesulfonamide?
The InChIKey is JCRUFIHIIRWYGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrNO3S/c1-2-22(19-29-18-21-13-7-4-8-14-21)26(17-20-11-5-3-6-12-20)30(27,28)24-16-10-9-15-23(24)25/h2-16,22H,1,17-19H2.
What are the key properties of N-benzyl-2-bromo-N-(1-phenylmethoxybut-3-en-2-yl)benzenesulfonamide?
N-benzyl-2-bromo-N-(1-phenylmethoxybut-3-en-2-yl)benzenesulfonamide has a molecular weight of 486.43 g/mol, XLogP of 5.41, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-bromo-N-(1-phenylmethoxybut-3-en-2-yl)benzenesulfonamide is sourced from PubChem (CID 16746519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).