N-[(3-bromophenyl)-cyanomethyl]-2-[4-(difluoromethylsulfonyl)phenyl]acetamide

C17H13BrF2N2O3S — CID 71930078

IUPACN-[(3-bromophenyl)-cyanomethyl]-2-[4-(difluoromethylsulfonyl)phenyl]acetamide
SMILESN#CC(NC(=O)Cc1ccc(S(=O)(=O)C(F)F)cc1)c1cccc(Br)c1
InChIInChI=1S/C17H13BrF2N2O3S/c18-13-3-1-2-12(9-13)15(10-21)22-16(23)8-11-4-6-14(7-5-11)26(24,25)17(19)20/h1-7,9,15,17H,8H2,(H,22,23)
InChIKeyPUHCSTHVELBCRW-UHFFFAOYSA-N
MW443.27 g/mol
LogP3.37
Rot. Bonds6

About N-[(3-bromophenyl)-cyanomethyl]-2-[4-(difluoromethylsulfonyl)phenyl]acetamide

N-[(3-bromophenyl)-cyanomethyl]-2-[4-(difluoromethylsulfonyl)phenyl]acetamide (PubChem CID 71930078) has the molecular formula C17H13BrF2N2O3S and a molecular weight of 443.27 g/mol. Its IUPAC name is N-[(3-bromophenyl)-cyanomethyl]-2-[4-(difluoromethylsulfonyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[(3-bromophenyl)-cyanomethyl]-2-[4-(difluoromethylsulfonyl)phenyl]acetamide
PubChem CID71930078
Molecular FormulaC17H13BrF2N2O3S
Molecular Weight443.27 g/mol
Exact Mass441.98
IUPAC NameN-[(3-bromophenyl)-cyanomethyl]-2-[4-(difluoromethylsulfonyl)phenyl]acetamide
SMILESN#CC(NC(=O)Cc1ccc(S(=O)(=O)C(F)F)cc1)c1cccc(Br)c1
InChIInChI=1S/C17H13BrF2N2O3S/c18-13-3-1-2-12(9-13)15(10-21)22-16(23)8-11-4-6-14(7-5-11)26(24,25)17(19)20/h1-7,9,15,17H,8H2,(H,22,23)
InChIKeyPUHCSTHVELBCRW-UHFFFAOYSA-N
XLogP3.37
TPSA87.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.27
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-bromophenyl)-cyanomethyl]butanamide
CID 82124253
3-bromo-N-[(3-bromophenyl)-cyanomethyl]heptanamide
CID 67816280
1-bromo-3-(difluoromethylsulfonyl)benzene
CID 102538433
N-[(1S)-1-(3-bromophenyl)ethyl]-2-phenylacetamide
CID 28558064
2-[[2-[4-(difluoromethylsulfonyl)phenyl]acetyl]amino]acetic acid
CID 119349957
2-(3-bromophenyl)-2-(methylamino)acetonitrile
CID 43114986
3-(3-bromophenyl)-3-[(2-phenylacetyl)amino]propanoic acid
CID 53416015
2-[4-(difluoromethylsulfonyl)phenyl]-1-phenylethanone
CID 63199057
N-[(S)-(3-bromophenyl)-cyanomethyl]-2,6-dimethylpyridine-3-carboxamide
CID 124596753
1-bromo-4-(difluoromethylsulfonyl)benzene
CID 19959949
trans-(1S,2S)-N-[(R)-(3-bromophenyl)-cyanomethyl]-2-(2,3-difluorophenyl)cyclopropane-1-carboxamide
CID 97216664
2-(3-bromophenyl)sulfonylbutanenitrile
CID 62803557

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)-cyanomethyl]-2-[4-(difluoromethylsulfonyl)phenyl]acetamide?
The IUPAC name of N-[(3-bromophenyl)-cyanomethyl]-2-[4-(difluoromethylsulfonyl)phenyl]acetamide (CID 71930078) is N-[(3-bromophenyl)-cyanomethyl]-2-[4-(difluoromethylsulfonyl)phenyl]acetamide.
What is the SMILES notation for N-[(3-bromophenyl)-cyanomethyl]-2-[4-(difluoromethylsulfonyl)phenyl]acetamide?
The canonical SMILES for N-[(3-bromophenyl)-cyanomethyl]-2-[4-(difluoromethylsulfonyl)phenyl]acetamide is N#CC(NC(=O)Cc1ccc(S(=O)(=O)C(F)F)cc1)c1cccc(Br)c1.
What is the InChIKey of N-[(3-bromophenyl)-cyanomethyl]-2-[4-(difluoromethylsulfonyl)phenyl]acetamide?
The InChIKey is PUHCSTHVELBCRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrF2N2O3S/c18-13-3-1-2-12(9-13)15(10-21)22-16(23)8-11-4-6-14(7-5-11)26(24,25)17(19)20/h1-7,9,15,17H,8H2,(H,22,23).
What are the key properties of N-[(3-bromophenyl)-cyanomethyl]-2-[4-(difluoromethylsulfonyl)phenyl]acetamide?
N-[(3-bromophenyl)-cyanomethyl]-2-[4-(difluoromethylsulfonyl)phenyl]acetamide has a molecular weight of 443.27 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)-cyanomethyl]-2-[4-(difluoromethylsulfonyl)phenyl]acetamide is sourced from PubChem (CID 71930078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).