2-bromo-N-[(4-methoxyphenyl)methyl]-N-(1-phenylmethoxybut-3-en-2-yl)benzenesulfonamide

C25H26BrNO4S — CID 16746539

IUPAC2-bromo-N-[(4-methoxyphenyl)methyl]-N-(1-phenylmethoxybut-3-en-2-yl)benzenesulfonamide
SMILESC=CC(COCc1ccccc1)N(Cc1ccc(OC)cc1)S(=O)(=O)c1ccccc1Br
InChIInChI=1S/C25H26BrNO4S/c1-3-22(19-31-18-21-9-5-4-6-10-21)27(17-20-13-15-23(30-2)16-14-20)32(28,29)25-12-8-7-11-24(25)26/h3-16,22H,1,17-19H2,2H3
InChIKeyXFYINJSHGUIBQD-UHFFFAOYSA-N
MW516.46 g/mol
LogP5.42
Rot. Bonds11

About 2-bromo-N-[(4-methoxyphenyl)methyl]-N-(1-phenylmethoxybut-3-en-2-yl)benzenesulfonamide

2-bromo-N-[(4-methoxyphenyl)methyl]-N-(1-phenylmethoxybut-3-en-2-yl)benzenesulfonamide (PubChem CID 16746539) has the molecular formula C25H26BrNO4S and a molecular weight of 516.46 g/mol. Its IUPAC name is 2-bromo-N-[(4-methoxyphenyl)methyl]-N-(1-phenylmethoxybut-3-en-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-[(4-methoxyphenyl)methyl]-N-(1-phenylmethoxybut-3-en-2-yl)benzenesulfonamide
PubChem CID16746539
Molecular FormulaC25H26BrNO4S
Molecular Weight516.46 g/mol
Exact Mass515.08
IUPAC Name2-bromo-N-[(4-methoxyphenyl)methyl]-N-(1-phenylmethoxybut-3-en-2-yl)benzenesulfonamide
SMILESC=CC(COCc1ccccc1)N(Cc1ccc(OC)cc1)S(=O)(=O)c1ccccc1Br
InChIInChI=1S/C25H26BrNO4S/c1-3-22(19-31-18-21-9-5-4-6-10-21)27(17-20-13-15-23(30-2)16-14-20)32(28,29)25-12-8-7-11-24(25)26/h3-16,22H,1,17-19H2,2H3
InChIKeyXFYINJSHGUIBQD-UHFFFAOYSA-N
XLogP5.42
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.46
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-bromo-N-[(4-methoxyphenyl)methyl]-N-(1-phenylmethoxybut-3-en-2-yl)benzenesulfonamide?
The IUPAC name of 2-bromo-N-[(4-methoxyphenyl)methyl]-N-(1-phenylmethoxybut-3-en-2-yl)benzenesulfonamide (CID 16746539) is 2-bromo-N-[(4-methoxyphenyl)methyl]-N-(1-phenylmethoxybut-3-en-2-yl)benzenesulfonamide.
What is the SMILES notation for 2-bromo-N-[(4-methoxyphenyl)methyl]-N-(1-phenylmethoxybut-3-en-2-yl)benzenesulfonamide?
The canonical SMILES for 2-bromo-N-[(4-methoxyphenyl)methyl]-N-(1-phenylmethoxybut-3-en-2-yl)benzenesulfonamide is C=CC(COCc1ccccc1)N(Cc1ccc(OC)cc1)S(=O)(=O)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-[(4-methoxyphenyl)methyl]-N-(1-phenylmethoxybut-3-en-2-yl)benzenesulfonamide?
The InChIKey is XFYINJSHGUIBQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrNO4S/c1-3-22(19-31-18-21-9-5-4-6-10-21)27(17-20-13-15-23(30-2)16-14-20)32(28,29)25-12-8-7-11-24(25)26/h3-16,22H,1,17-19H2,2H3.
What are the key properties of 2-bromo-N-[(4-methoxyphenyl)methyl]-N-(1-phenylmethoxybut-3-en-2-yl)benzenesulfonamide?
2-bromo-N-[(4-methoxyphenyl)methyl]-N-(1-phenylmethoxybut-3-en-2-yl)benzenesulfonamide has a molecular weight of 516.46 g/mol, XLogP of 5.42, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(4-methoxyphenyl)methyl]-N-(1-phenylmethoxybut-3-en-2-yl)benzenesulfonamide is sourced from PubChem (CID 16746539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).