2-bromo-N-[2-[4-chloro-2-hydroxy-3-(methanesulfonamido)phenyl]ethyl]acetamide

C11H14BrClN2O4S — CID 70116616

IUPAC2-bromo-N-[2-[4-chloro-2-hydroxy-3-(methanesulfonamido)phenyl]ethyl]acetamide
SMILESCS(=O)(=O)Nc1c(Cl)ccc(CCNC(=O)CBr)c1O
InChIInChI=1S/C11H14BrClN2O4S/c1-20(18,19)15-10-8(13)3-2-7(11(10)17)4-5-14-9(16)6-12/h2-3,15,17H,4-6H2,1H3,(H,14,16)
InChIKeyOJRYZOAZPAHPRT-UHFFFAOYSA-N
MW385.67 g/mol
LogP1.47
Rot. Bonds6

About 2-bromo-N-[2-[4-chloro-2-hydroxy-3-(methanesulfonamido)phenyl]ethyl]acetamide

2-bromo-N-[2-[4-chloro-2-hydroxy-3-(methanesulfonamido)phenyl]ethyl]acetamide (PubChem CID 70116616) has the molecular formula C11H14BrClN2O4S and a molecular weight of 385.67 g/mol. Its IUPAC name is 2-bromo-N-[2-[4-chloro-2-hydroxy-3-(methanesulfonamido)phenyl]ethyl]acetamide.

Molecular Properties

Compound Name2-bromo-N-[2-[4-chloro-2-hydroxy-3-(methanesulfonamido)phenyl]ethyl]acetamide
PubChem CID70116616
Molecular FormulaC11H14BrClN2O4S
Molecular Weight385.67 g/mol
Exact Mass383.95
IUPAC Name2-bromo-N-[2-[4-chloro-2-hydroxy-3-(methanesulfonamido)phenyl]ethyl]acetamide
SMILESCS(=O)(=O)Nc1c(Cl)ccc(CCNC(=O)CBr)c1O
InChIInChI=1S/C11H14BrClN2O4S/c1-20(18,19)15-10-8(13)3-2-7(11(10)17)4-5-14-9(16)6-12/h2-3,15,17H,4-6H2,1H3,(H,14,16)
InChIKeyOJRYZOAZPAHPRT-UHFFFAOYSA-N
XLogP1.47
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.67
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-[4-chloro-2-hydroxy-3-(methanesulfonamido)phenyl]ethyl]acetamide?
The IUPAC name of 2-bromo-N-[2-[4-chloro-2-hydroxy-3-(methanesulfonamido)phenyl]ethyl]acetamide (CID 70116616) is 2-bromo-N-[2-[4-chloro-2-hydroxy-3-(methanesulfonamido)phenyl]ethyl]acetamide.
What is the SMILES notation for 2-bromo-N-[2-[4-chloro-2-hydroxy-3-(methanesulfonamido)phenyl]ethyl]acetamide?
The canonical SMILES for 2-bromo-N-[2-[4-chloro-2-hydroxy-3-(methanesulfonamido)phenyl]ethyl]acetamide is CS(=O)(=O)Nc1c(Cl)ccc(CCNC(=O)CBr)c1O.
What is the InChIKey of 2-bromo-N-[2-[4-chloro-2-hydroxy-3-(methanesulfonamido)phenyl]ethyl]acetamide?
The InChIKey is OJRYZOAZPAHPRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrClN2O4S/c1-20(18,19)15-10-8(13)3-2-7(11(10)17)4-5-14-9(16)6-12/h2-3,15,17H,4-6H2,1H3,(H,14,16).
What are the key properties of 2-bromo-N-[2-[4-chloro-2-hydroxy-3-(methanesulfonamido)phenyl]ethyl]acetamide?
2-bromo-N-[2-[4-chloro-2-hydroxy-3-(methanesulfonamido)phenyl]ethyl]acetamide has a molecular weight of 385.67 g/mol, XLogP of 1.47, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[2-[4-chloro-2-hydroxy-3-(methanesulfonamido)phenyl]ethyl]acetamide is sourced from PubChem (CID 70116616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).