2-bromo-N-cyclopropyl-N-[(3,5-dimethoxyphenyl)methyl]benzenesulfonamide

C18H20BrNO4S — CID 44602053

IUPAC2-bromo-N-cyclopropyl-N-[(3,5-dimethoxyphenyl)methyl]benzenesulfonamide
SMILESCOc1cc(CN(C2CC2)S(=O)(=O)c2ccccc2Br)cc(OC)c1
InChIInChI=1S/C18H20BrNO4S/c1-23-15-9-13(10-16(11-15)24-2)12-20(14-7-8-14)25(21,22)18-6-4-3-5-17(18)19/h3-6,9-11,14H,7-8,12H2,1-2H3
InChIKeyWWMOXTVJRIJDGC-UHFFFAOYSA-N
MW426.33 g/mol
LogP3.82
Rot. Bonds7

About 2-bromo-N-cyclopropyl-N-[(3,5-dimethoxyphenyl)methyl]benzenesulfonamide

2-bromo-N-cyclopropyl-N-[(3,5-dimethoxyphenyl)methyl]benzenesulfonamide (PubChem CID 44602053) has the molecular formula C18H20BrNO4S and a molecular weight of 426.33 g/mol. Its IUPAC name is 2-bromo-N-cyclopropyl-N-[(3,5-dimethoxyphenyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-cyclopropyl-N-[(3,5-dimethoxyphenyl)methyl]benzenesulfonamide
PubChem CID44602053
Molecular FormulaC18H20BrNO4S
Molecular Weight426.33 g/mol
Exact Mass425.03
IUPAC Name2-bromo-N-cyclopropyl-N-[(3,5-dimethoxyphenyl)methyl]benzenesulfonamide
SMILESCOc1cc(CN(C2CC2)S(=O)(=O)c2ccccc2Br)cc(OC)c1
InChIInChI=1S/C18H20BrNO4S/c1-23-15-9-13(10-16(11-15)24-2)12-20(14-7-8-14)25(21,22)18-6-4-3-5-17(18)19/h3-6,9-11,14H,7-8,12H2,1-2H3
InChIKeyWWMOXTVJRIJDGC-UHFFFAOYSA-N
XLogP3.82
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.33
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-cyclopropyl-N-[(3,5-dimethoxyphenyl)methyl]benzenesulfonamide?
The IUPAC name of 2-bromo-N-cyclopropyl-N-[(3,5-dimethoxyphenyl)methyl]benzenesulfonamide (CID 44602053) is 2-bromo-N-cyclopropyl-N-[(3,5-dimethoxyphenyl)methyl]benzenesulfonamide.
What is the SMILES notation for 2-bromo-N-cyclopropyl-N-[(3,5-dimethoxyphenyl)methyl]benzenesulfonamide?
The canonical SMILES for 2-bromo-N-cyclopropyl-N-[(3,5-dimethoxyphenyl)methyl]benzenesulfonamide is COc1cc(CN(C2CC2)S(=O)(=O)c2ccccc2Br)cc(OC)c1.
What is the InChIKey of 2-bromo-N-cyclopropyl-N-[(3,5-dimethoxyphenyl)methyl]benzenesulfonamide?
The InChIKey is WWMOXTVJRIJDGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO4S/c1-23-15-9-13(10-16(11-15)24-2)12-20(14-7-8-14)25(21,22)18-6-4-3-5-17(18)19/h3-6,9-11,14H,7-8,12H2,1-2H3.
What are the key properties of 2-bromo-N-cyclopropyl-N-[(3,5-dimethoxyphenyl)methyl]benzenesulfonamide?
2-bromo-N-cyclopropyl-N-[(3,5-dimethoxyphenyl)methyl]benzenesulfonamide has a molecular weight of 426.33 g/mol, XLogP of 3.82, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-cyclopropyl-N-[(3,5-dimethoxyphenyl)methyl]benzenesulfonamide is sourced from PubChem (CID 44602053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).