4-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]benzenesulfonamide

C16H18BrNO4S — CID 2164059

IUPAC4-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]benzenesulfonamide
SMILESCOc1ccc(CCNS(=O)(=O)c2ccc(Br)cc2)cc1OC
InChIInChI=1S/C16H18BrNO4S/c1-21-15-8-3-12(11-16(15)22-2)9-10-18-23(19,20)14-6-4-13(17)5-7-14/h3-8,11,18H,9-10H2,1-2H3
InChIKeyUFWDCHKAJHSZQT-UHFFFAOYSA-N
MW400.29 g/mol
LogP2.99
Rot. Bonds7

About 4-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]benzenesulfonamide

4-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]benzenesulfonamide (PubChem CID 2164059) has the molecular formula C16H18BrNO4S and a molecular weight of 400.29 g/mol. Its IUPAC name is 4-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]benzenesulfonamide
PubChem CID2164059
Molecular FormulaC16H18BrNO4S
Molecular Weight400.29 g/mol
Exact Mass399.01
IUPAC Name4-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]benzenesulfonamide
SMILESCOc1ccc(CCNS(=O)(=O)c2ccc(Br)cc2)cc1OC
InChIInChI=1S/C16H18BrNO4S/c1-21-15-8-3-12(11-16(15)22-2)9-10-18-23(19,20)14-6-4-13(17)5-7-14/h3-8,11,18H,9-10H2,1-2H3
InChIKeyUFWDCHKAJHSZQT-UHFFFAOYSA-N
XLogP2.99
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.29
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]benzenesulfonamide?
The IUPAC name of 4-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]benzenesulfonamide (CID 2164059) is 4-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]benzenesulfonamide is COc1ccc(CCNS(=O)(=O)c2ccc(Br)cc2)cc1OC.
What is the InChIKey of 4-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]benzenesulfonamide?
The InChIKey is UFWDCHKAJHSZQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO4S/c1-21-15-8-3-12(11-16(15)22-2)9-10-18-23(19,20)14-6-4-13(17)5-7-14/h3-8,11,18H,9-10H2,1-2H3.
What are the key properties of 4-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]benzenesulfonamide?
4-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]benzenesulfonamide has a molecular weight of 400.29 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]benzenesulfonamide is sourced from PubChem (CID 2164059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).