2,5-dibromo-N-cyclopropyl-N-(2-methoxyethyl)-4-methylbenzenesulfonamide

C13H17Br2NO3S — CID 80708665

IUPAC2,5-dibromo-N-cyclopropyl-N-(2-methoxyethyl)-4-methylbenzenesulfonamide
SMILESCOCCN(C1CC1)S(=O)(=O)c1cc(Br)c(C)cc1Br
InChIInChI=1S/C13H17Br2NO3S/c1-9-7-12(15)13(8-11(9)14)20(17,18)16(5-6-19-2)10-3-4-10/h7-8,10H,3-6H2,1-2H3
InChIKeyHLNUXEMIFMOHOS-UHFFFAOYSA-N
MW427.16 g/mol
LogP3.32
Rot. Bonds6

About 2,5-dibromo-N-cyclopropyl-N-(2-methoxyethyl)-4-methylbenzenesulfonamide

2,5-dibromo-N-cyclopropyl-N-(2-methoxyethyl)-4-methylbenzenesulfonamide (PubChem CID 80708665) has the molecular formula C13H17Br2NO3S and a molecular weight of 427.16 g/mol. Its IUPAC name is 2,5-dibromo-N-cyclopropyl-N-(2-methoxyethyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name2,5-dibromo-N-cyclopropyl-N-(2-methoxyethyl)-4-methylbenzenesulfonamide
PubChem CID80708665
Molecular FormulaC13H17Br2NO3S
Molecular Weight427.16 g/mol
Exact Mass424.93
IUPAC Name2,5-dibromo-N-cyclopropyl-N-(2-methoxyethyl)-4-methylbenzenesulfonamide
SMILESCOCCN(C1CC1)S(=O)(=O)c1cc(Br)c(C)cc1Br
InChIInChI=1S/C13H17Br2NO3S/c1-9-7-12(15)13(8-11(9)14)20(17,18)16(5-6-19-2)10-3-4-10/h7-8,10H,3-6H2,1-2H3
InChIKeyHLNUXEMIFMOHOS-UHFFFAOYSA-N
XLogP3.32
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.16
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,5-dibromo-N-(2-methoxyethyl)-N-pentan-3-ylbenzenesulfonamide
CID 40174425
2,5-dibromo-N-(2-hydroxyethyl)-4-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 81426758
2,5-dibromo-4-methyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 81434585
2,5-dibromo-4-methyl-N-propyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 81434755
2,5-dibromo-N-cyclopropyl-4-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 81435821
2,5-dibromo-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-4-methylbenzenesulfonamide
CID 107483532
3-bromo-N-(2-methoxy-ethyl)-4,N-dimethyl-benzenesulfonamide
CID 58521994
(3R)-4-(2-bromo-4-methylphenyl)sulfonyl-3-methylmorpholine
CID 34120015
2-bromo-N-(2-hydroxyethyl)-4-methyl-N-propan-2-ylbenzenesulfonamide
CID 43574659
2-bromo-N-cyclopropyl-N-(2-hydroxyethyl)-4-methylbenzenesulfonamide
CID 43577567
4-(2-Bromo-4-methylphenyl)sulfonyl-3-methylmorpholine
CID 47171373
2-bromo-N,N-bis(2-methoxyethyl)-4-methylbenzenesulfonamide
CID 51979773

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-N-cyclopropyl-N-(2-methoxyethyl)-4-methylbenzenesulfonamide?
The IUPAC name of 2,5-dibromo-N-cyclopropyl-N-(2-methoxyethyl)-4-methylbenzenesulfonamide (CID 80708665) is 2,5-dibromo-N-cyclopropyl-N-(2-methoxyethyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for 2,5-dibromo-N-cyclopropyl-N-(2-methoxyethyl)-4-methylbenzenesulfonamide?
The canonical SMILES for 2,5-dibromo-N-cyclopropyl-N-(2-methoxyethyl)-4-methylbenzenesulfonamide is COCCN(C1CC1)S(=O)(=O)c1cc(Br)c(C)cc1Br.
What is the InChIKey of 2,5-dibromo-N-cyclopropyl-N-(2-methoxyethyl)-4-methylbenzenesulfonamide?
The InChIKey is HLNUXEMIFMOHOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Br2NO3S/c1-9-7-12(15)13(8-11(9)14)20(17,18)16(5-6-19-2)10-3-4-10/h7-8,10H,3-6H2,1-2H3.
What are the key properties of 2,5-dibromo-N-cyclopropyl-N-(2-methoxyethyl)-4-methylbenzenesulfonamide?
2,5-dibromo-N-cyclopropyl-N-(2-methoxyethyl)-4-methylbenzenesulfonamide has a molecular weight of 427.16 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-N-cyclopropyl-N-(2-methoxyethyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 80708665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).