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

C22H22BrF2N5O2S — CID 126368200

IUPACN-[(1S)-1-[5-[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide
SMILESCCn1c(SCC(=O)Nc2c(F)cc(F)cc2Br)nnc1[C@H](C)NC(=O)c1ccccc1C
InChIInChI=1S/C22H22BrF2N5O2S/c1-4-30-20(13(3)26-21(32)15-8-6-5-7-12(15)2)28-29-22(30)33-11-18(31)27-19-16(23)9-14(24)10-17(19)25/h5-10,13H,4,11H2,1-3H3,(H,26,32)(H,27,31)/t13-/m0/s1
InChIKeyVQSGYTWSASMNPJ-ZDUSSCGKSA-N
MW538.42 g/mol
LogP4.87
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]-2-methylbenzamide

N-[(1S)-1-[5-[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide (PubChem CID 126368200) has the molecular formula C22H22BrF2N5O2S and a molecular weight of 538.42 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]-2-methylbenzamide.

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]-2-methylbenzamide
PubChem CID126368200
Molecular FormulaC22H22BrF2N5O2S
Molecular Weight538.42 g/mol
Exact Mass537.06
IUPAC NameN-[(1S)-1-[5-[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide
SMILESCCn1c(SCC(=O)Nc2c(F)cc(F)cc2Br)nnc1[C@H](C)NC(=O)c1ccccc1C
InChIInChI=1S/C22H22BrF2N5O2S/c1-4-30-20(13(3)26-21(32)15-8-6-5-7-12(15)2)28-29-22(30)33-11-18(31)27-19-16(23)9-14(24)10-17(19)25/h5-10,13H,4,11H2,1-3H3,(H,26,32)(H,27,31)/t13-/m0/s1
InChIKeyVQSGYTWSASMNPJ-ZDUSSCGKSA-N
XLogP4.87
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.42
LogP ≤ 54.87
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]benzamide
CID 2202322
N-[(1R)-1-[4-ethyl-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide
CID 126362951
N-(2-bromo-4,6-difluorophenyl)-2-[[4-ethyl-5-[(1R)-1-phenoxyethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1292529
N-[(1R)-1-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide
CID 126332995
N-[(1R)-1-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide
CID 1293257
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-[(1R)-1-[4-ethyl-5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide
CID 124549354
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-[(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-[1-[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide
CID 3981221
N-[(1S)-1-[5-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide
CID 41244104
N-[1-[5-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide
CID 2958433

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]-2-methylbenzamide?
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]-2-methylbenzamide (CID 126368200) is N-[(1S)-1-[5-[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide.
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]-2-methylbenzamide?
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]-2-methylbenzamide is CCn1c(SCC(=O)Nc2c(F)cc(F)cc2Br)nnc1[C@H](C)NC(=O)c1ccccc1C.
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]-2-methylbenzamide?
The InChIKey is VQSGYTWSASMNPJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H22BrF2N5O2S/c1-4-30-20(13(3)26-21(32)15-8-6-5-7-12(15)2)28-29-22(30)33-11-18(31)27-19-16(23)9-14(24)10-17(19)25/h5-10,13H,4,11H2,1-3H3,(H,26,32)(H,27,31)/t13-/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]-2-methylbenzamide?
N-[(1S)-1-[5-[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide has a molecular weight of 538.42 g/mol, XLogP of 4.87, 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]-2-methylbenzamide is sourced from PubChem (CID 126368200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).