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

C21H20BrF2N5O2S — CID 2202322

IUPACN-[(1S)-1-[5-[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESCCn1c(SCC(=O)Nc2c(F)cc(F)cc2Br)nnc1[C@H](C)NC(=O)c1ccccc1
InChIInChI=1S/C21H20BrF2N5O2S/c1-3-29-19(12(2)25-20(31)13-7-5-4-6-8-13)27-28-21(29)32-11-17(30)26-18-15(22)9-14(23)10-16(18)24/h4-10,12H,3,11H2,1-2H3,(H,25,31)(H,26,30)/t12-/m0/s1
InChIKeyANLBGULHKXNNNP-LBPRGKRZSA-N
MW524.39 g/mol
LogP4.56
Rot. Bonds8

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

N-[(1S)-1-[5-[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide (PubChem CID 2202322) has the molecular formula C21H20BrF2N5O2S and a molecular weight of 524.39 g/mol. Its IUPAC name is N-[(1S)-1-[5-[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide.

Molecular Properties

Compound NameN-[(1S)-1-[5-[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide
PubChem CID2202322
Molecular FormulaC21H20BrF2N5O2S
Molecular Weight524.39 g/mol
Exact Mass523.05
IUPAC NameN-[(1S)-1-[5-[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESCCn1c(SCC(=O)Nc2c(F)cc(F)cc2Br)nnc1[C@H](C)NC(=O)c1ccccc1
InChIInChI=1S/C21H20BrF2N5O2S/c1-3-29-19(12(2)25-20(31)13-7-5-4-6-8-13)27-28-21(29)32-11-17(30)26-18-15(22)9-14(23)10-16(18)24/h4-10,12H,3,11H2,1-2H3,(H,25,31)(H,26,30)/t12-/m0/s1
InChIKeyANLBGULHKXNNNP-LBPRGKRZSA-N
XLogP4.56
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.39
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1S)-1-[5-[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide
CID 126368200
N-(2-bromo-4,6-difluorophenyl)-2-[[4-ethyl-5-[(1R)-1-phenoxyethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1292529
N-[(1S)-1-[4-ethyl-5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126138263
N-[(1S)-1-[5-[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide
CID 126368713
N-[(1S)-1-[5-[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide
CID 126366656
N-[1-[5-[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 2953009
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
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
N-[(1R)-1-[4-ethyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126155505
N-[(1R)-1-[4-ethyl-5-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 2194302
N-[(1S)-1-[4-ethyl-5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 39819164
N-[(1R)-1-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126366025

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[5-[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The IUPAC name of 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) is N-[(1S)-1-[5-[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide.
What is the SMILES notation for N-[(1S)-1-[5-[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The canonical SMILES for N-[(1S)-1-[5-[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide is CCn1c(SCC(=O)Nc2c(F)cc(F)cc2Br)nnc1[C@H](C)NC(=O)c1ccccc1.
What is the InChIKey of N-[(1S)-1-[5-[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The InChIKey is ANLBGULHKXNNNP-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H20BrF2N5O2S/c1-3-29-19(12(2)25-20(31)13-7-5-4-6-8-13)27-28-21(29)32-11-17(30)26-18-15(22)9-14(23)10-16(18)24/h4-10,12H,3,11H2,1-2H3,(H,25,31)(H,26,30)/t12-/m0/s1.
What are the key properties of N-[(1S)-1-[5-[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide?
N-[(1S)-1-[5-[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide has a molecular weight of 524.39 g/mol, XLogP of 4.56, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[5-[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide is sourced from PubChem (CID 2202322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).