2-[(2-bromo-4,6-difluorophenyl)sulfonyl-ethylamino]-N-[(4-chlorophenyl)methyl]acetamide

C17H16BrClF2N2O3S — CID 2531254

IUPAC2-[(2-bromo-4,6-difluorophenyl)sulfonyl-ethylamino]-N-[(4-chlorophenyl)methyl]acetamide
SMILESCCN(CC(=O)NCc1ccc(Cl)cc1)S(=O)(=O)c1c(F)cc(F)cc1Br
InChIInChI=1S/C17H16BrClF2N2O3S/c1-2-23(10-16(24)22-9-11-3-5-12(19)6-4-11)27(25,26)17-14(18)7-13(20)8-15(17)21/h3-8H,2,9-10H2,1H3,(H,22,24)
InChIKeyVXXAMXJMJZDRPF-UHFFFAOYSA-N
MW481.75 g/mol
LogP3.71
Rot. Bonds7

About 2-[(2-bromo-4,6-difluorophenyl)sulfonyl-ethylamino]-N-[(4-chlorophenyl)methyl]acetamide

2-[(2-bromo-4,6-difluorophenyl)sulfonyl-ethylamino]-N-[(4-chlorophenyl)methyl]acetamide (PubChem CID 2531254) has the molecular formula C17H16BrClF2N2O3S and a molecular weight of 481.75 g/mol. Its IUPAC name is 2-[(2-bromo-4,6-difluorophenyl)sulfonyl-ethylamino]-N-[(4-chlorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(2-bromo-4,6-difluorophenyl)sulfonyl-ethylamino]-N-[(4-chlorophenyl)methyl]acetamide
PubChem CID2531254
Molecular FormulaC17H16BrClF2N2O3S
Molecular Weight481.75 g/mol
Exact Mass479.97
IUPAC Name2-[(2-bromo-4,6-difluorophenyl)sulfonyl-ethylamino]-N-[(4-chlorophenyl)methyl]acetamide
SMILESCCN(CC(=O)NCc1ccc(Cl)cc1)S(=O)(=O)c1c(F)cc(F)cc1Br
InChIInChI=1S/C17H16BrClF2N2O3S/c1-2-23(10-16(24)22-9-11-3-5-12(19)6-4-11)27(25,26)17-14(18)7-13(20)8-15(17)21/h3-8H,2,9-10H2,1H3,(H,22,24)
InChIKeyVXXAMXJMJZDRPF-UHFFFAOYSA-N
XLogP3.71
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.75
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-4,6-difluorophenyl)sulfonyl-ethylamino]-N-[(4-chlorophenyl)methyl]acetamide?
The IUPAC name of 2-[(2-bromo-4,6-difluorophenyl)sulfonyl-ethylamino]-N-[(4-chlorophenyl)methyl]acetamide (CID 2531254) is 2-[(2-bromo-4,6-difluorophenyl)sulfonyl-ethylamino]-N-[(4-chlorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[(2-bromo-4,6-difluorophenyl)sulfonyl-ethylamino]-N-[(4-chlorophenyl)methyl]acetamide?
The canonical SMILES for 2-[(2-bromo-4,6-difluorophenyl)sulfonyl-ethylamino]-N-[(4-chlorophenyl)methyl]acetamide is CCN(CC(=O)NCc1ccc(Cl)cc1)S(=O)(=O)c1c(F)cc(F)cc1Br.
What is the InChIKey of 2-[(2-bromo-4,6-difluorophenyl)sulfonyl-ethylamino]-N-[(4-chlorophenyl)methyl]acetamide?
The InChIKey is VXXAMXJMJZDRPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrClF2N2O3S/c1-2-23(10-16(24)22-9-11-3-5-12(19)6-4-11)27(25,26)17-14(18)7-13(20)8-15(17)21/h3-8H,2,9-10H2,1H3,(H,22,24).
What are the key properties of 2-[(2-bromo-4,6-difluorophenyl)sulfonyl-ethylamino]-N-[(4-chlorophenyl)methyl]acetamide?
2-[(2-bromo-4,6-difluorophenyl)sulfonyl-ethylamino]-N-[(4-chlorophenyl)methyl]acetamide has a molecular weight of 481.75 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-4,6-difluorophenyl)sulfonyl-ethylamino]-N-[(4-chlorophenyl)methyl]acetamide is sourced from PubChem (CID 2531254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).