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

C19H22BrNO4S — CID 35404500

IUPAC4-bromo-N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-3-methylbenzenesulfonamide
SMILESCOc1ccc(OC)c(CN(C2CC2)S(=O)(=O)c2ccc(Br)c(C)c2)c1
InChIInChI=1S/C19H22BrNO4S/c1-13-10-17(7-8-18(13)20)26(22,23)21(15-4-5-15)12-14-11-16(24-2)6-9-19(14)25-3/h6-11,15H,4-5,12H2,1-3H3
InChIKeyOPMMUBGYXFWURO-UHFFFAOYSA-N
MW440.36 g/mol
LogP4.13
Rot. Bonds7

About 4-bromo-N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-3-methylbenzenesulfonamide

4-bromo-N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-3-methylbenzenesulfonamide (PubChem CID 35404500) has the molecular formula C19H22BrNO4S and a molecular weight of 440.36 g/mol. Its IUPAC name is 4-bromo-N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-3-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-3-methylbenzenesulfonamide
PubChem CID35404500
Molecular FormulaC19H22BrNO4S
Molecular Weight440.36 g/mol
Exact Mass439.05
IUPAC Name4-bromo-N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-3-methylbenzenesulfonamide
SMILESCOc1ccc(OC)c(CN(C2CC2)S(=O)(=O)c2ccc(Br)c(C)c2)c1
InChIInChI=1S/C19H22BrNO4S/c1-13-10-17(7-8-18(13)20)26(22,23)21(15-4-5-15)12-14-11-16(24-2)6-9-19(14)25-3/h6-11,15H,4-5,12H2,1-3H3
InChIKeyOPMMUBGYXFWURO-UHFFFAOYSA-N
XLogP4.13
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.36
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-3-methylbenzenesulfonamide?
The IUPAC name of 4-bromo-N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-3-methylbenzenesulfonamide (CID 35404500) is 4-bromo-N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-3-methylbenzenesulfonamide.
What is the SMILES notation for 4-bromo-N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-3-methylbenzenesulfonamide?
The canonical SMILES for 4-bromo-N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-3-methylbenzenesulfonamide is COc1ccc(OC)c(CN(C2CC2)S(=O)(=O)c2ccc(Br)c(C)c2)c1.
What is the InChIKey of 4-bromo-N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-3-methylbenzenesulfonamide?
The InChIKey is OPMMUBGYXFWURO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrNO4S/c1-13-10-17(7-8-18(13)20)26(22,23)21(15-4-5-15)12-14-11-16(24-2)6-9-19(14)25-3/h6-11,15H,4-5,12H2,1-3H3.
What are the key properties of 4-bromo-N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-3-methylbenzenesulfonamide?
4-bromo-N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-3-methylbenzenesulfonamide has a molecular weight of 440.36 g/mol, XLogP of 4.13, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-3-methylbenzenesulfonamide is sourced from PubChem (CID 35404500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).