N-[(1R)-1-[5-[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-chlorobenzamide

C20H17BrClF2N5O2S — CID 126367320

IUPACN-[(1R)-1-[5-[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-chlorobenzamide
SMILESC[C@@H](NC(=O)c1ccc(Cl)cc1)c1nnc(SCC(=O)Nc2c(F)cc(F)cc2Br)n1C
InChIInChI=1S/C20H17BrClF2N5O2S/c1-10(25-19(31)11-3-5-12(22)6-4-11)18-27-28-20(29(18)2)32-9-16(30)26-17-14(21)7-13(23)8-15(17)24/h3-8,10H,9H2,1-2H3,(H,25,31)(H,26,30)/t10-/m1/s1
InChIKeyUTRVERAHWSRKGO-SNVBAGLBSA-N
MW544.81 g/mol
LogP4.73
Rot. Bonds7

About N-[(1R)-1-[5-[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-chlorobenzamide

N-[(1R)-1-[5-[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-chlorobenzamide (PubChem CID 126367320) has the molecular formula C20H17BrClF2N5O2S and a molecular weight of 544.81 g/mol. Its IUPAC name is N-[(1R)-1-[5-[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-chlorobenzamide.

Molecular Properties

Compound NameN-[(1R)-1-[5-[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-chlorobenzamide
PubChem CID126367320
Molecular FormulaC20H17BrClF2N5O2S
Molecular Weight544.81 g/mol
Exact Mass542.99
IUPAC NameN-[(1R)-1-[5-[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-chlorobenzamide
SMILESC[C@@H](NC(=O)c1ccc(Cl)cc1)c1nnc(SCC(=O)Nc2c(F)cc(F)cc2Br)n1C
InChIInChI=1S/C20H17BrClF2N5O2S/c1-10(25-19(31)11-3-5-12(22)6-4-11)18-27-28-20(29(18)2)32-9-16(30)26-17-14(21)7-13(23)8-15(17)24/h3-8,10H,9H2,1-2H3,(H,25,31)(H,26,30)/t10-/m1/s1
InChIKeyUTRVERAHWSRKGO-SNVBAGLBSA-N
XLogP4.73
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.81
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1S)-1-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-chlorobenzamide
CID 126365734
N-[(1S)-1-[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-chlorobenzamide
CID 126354644
4-chloro-N-[1-[5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 2965868
N-[(1S)-1-[5-[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 2202322
N-[(1R)-1-[5-[2-(4-bromo-2-propan-2-ylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-chlorobenzamide
CID 126355762
4-chloro-N-[(1R)-1-[4-methyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126353478
N-[1-[5-[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-3-chlorobenzamide
CID 2983659
4-chloro-N-[(1R)-1-[4-methyl-5-[2-(3-methylsulfanylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 1021697
3-[[2-[[5-[(1S)-1-[(4-chlorobenzoyl)amino]ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 126355748
N-[(1R)-1-[5-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-3,4-dichlorobenzamide
CID 126352242
methyl 4-[[2-[[5-[(1S)-1-[(4-chlorobenzoyl)amino]ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126357982
4-chloro-N-[(1S)-1-[5-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126354998

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[5-[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-chlorobenzamide?
The IUPAC name of N-[(1R)-1-[5-[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-chlorobenzamide (CID 126367320) is N-[(1R)-1-[5-[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-chlorobenzamide.
What is the SMILES notation for N-[(1R)-1-[5-[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-chlorobenzamide?
The canonical SMILES for N-[(1R)-1-[5-[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-chlorobenzamide is C[C@@H](NC(=O)c1ccc(Cl)cc1)c1nnc(SCC(=O)Nc2c(F)cc(F)cc2Br)n1C.
What is the InChIKey of N-[(1R)-1-[5-[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-chlorobenzamide?
The InChIKey is UTRVERAHWSRKGO-SNVBAGLBSA-N. The full InChI is InChI=1S/C20H17BrClF2N5O2S/c1-10(25-19(31)11-3-5-12(22)6-4-11)18-27-28-20(29(18)2)32-9-16(30)26-17-14(21)7-13(23)8-15(17)24/h3-8,10H,9H2,1-2H3,(H,25,31)(H,26,30)/t10-/m1/s1.
What are the key properties of N-[(1R)-1-[5-[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-chlorobenzamide?
N-[(1R)-1-[5-[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-chlorobenzamide has a molecular weight of 544.81 g/mol, XLogP of 4.73, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[5-[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-chlorobenzamide is sourced from PubChem (CID 126367320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).