5-amino-4-bromo-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-2-methylbenzenesulfonamide

C11H15BrF2N2O3S — CID 107478024

IUPAC5-amino-4-bromo-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-2-methylbenzenesulfonamide
SMILESCc1cc(Br)c(N)cc1S(=O)(=O)N(CCO)CC(F)F
InChIInChI=1S/C11H15BrF2N2O3S/c1-7-4-8(12)9(15)5-10(7)20(18,19)16(2-3-17)6-11(13)14/h4-5,11,17H,2-3,6,15H2,1H3
InChIKeyNDBLNIHGQCMUDM-UHFFFAOYSA-N
MW373.22 g/mol
LogP1.59
Rot. Bonds6

About 5-amino-4-bromo-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-2-methylbenzenesulfonamide

5-amino-4-bromo-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-2-methylbenzenesulfonamide (PubChem CID 107478024) has the molecular formula C11H15BrF2N2O3S and a molecular weight of 373.22 g/mol. Its IUPAC name is 5-amino-4-bromo-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-amino-4-bromo-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-2-methylbenzenesulfonamide
PubChem CID107478024
Molecular FormulaC11H15BrF2N2O3S
Molecular Weight373.22 g/mol
Exact Mass372.00
IUPAC Name5-amino-4-bromo-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-2-methylbenzenesulfonamide
SMILESCc1cc(Br)c(N)cc1S(=O)(=O)N(CCO)CC(F)F
InChIInChI=1S/C11H15BrF2N2O3S/c1-7-4-8(12)9(15)5-10(7)20(18,19)16(2-3-17)6-11(13)14/h4-5,11,17H,2-3,6,15H2,1H3
InChIKeyNDBLNIHGQCMUDM-UHFFFAOYSA-N
XLogP1.59
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.22
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-4-bromo-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-2-methylbenzenesulfonamide?
The IUPAC name of 5-amino-4-bromo-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-2-methylbenzenesulfonamide (CID 107478024) is 5-amino-4-bromo-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-amino-4-bromo-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-2-methylbenzenesulfonamide?
The canonical SMILES for 5-amino-4-bromo-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-2-methylbenzenesulfonamide is Cc1cc(Br)c(N)cc1S(=O)(=O)N(CCO)CC(F)F.
What is the InChIKey of 5-amino-4-bromo-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-2-methylbenzenesulfonamide?
The InChIKey is NDBLNIHGQCMUDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrF2N2O3S/c1-7-4-8(12)9(15)5-10(7)20(18,19)16(2-3-17)6-11(13)14/h4-5,11,17H,2-3,6,15H2,1H3.
What are the key properties of 5-amino-4-bromo-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-2-methylbenzenesulfonamide?
5-amino-4-bromo-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-2-methylbenzenesulfonamide has a molecular weight of 373.22 g/mol, XLogP of 1.59, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-bromo-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-2-methylbenzenesulfonamide is sourced from PubChem (CID 107478024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).