N-[(1S)-1-[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-chlorobenzamide

C21H20BrCl2N5O2S — CID 126348888

IUPACN-[(1S)-1-[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-chlorobenzamide
SMILESCCn1c(SCC(=O)Nc2ccc(Br)c(Cl)c2)nnc1[C@H](C)NC(=O)c1ccccc1Cl
InChIInChI=1S/C21H20BrCl2N5O2S/c1-3-29-19(12(2)25-20(31)14-6-4-5-7-16(14)23)27-28-21(29)32-11-18(30)26-13-8-9-15(22)17(24)10-13/h4-10,12H,3,11H2,1-2H3,(H,25,31)(H,26,30)/t12-/m0/s1
InChIKeyHOGLVTGEZONVDT-LBPRGKRZSA-N
MW557.30 g/mol
LogP5.59
Rot. Bonds8

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

N-[(1S)-1-[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-chlorobenzamide (PubChem CID 126348888) has the molecular formula C21H20BrCl2N5O2S and a molecular weight of 557.30 g/mol. Its IUPAC name is N-[(1S)-1-[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-chlorobenzamide.

Molecular Properties

Compound NameN-[(1S)-1-[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-chlorobenzamide
PubChem CID126348888
Molecular FormulaC21H20BrCl2N5O2S
Molecular Weight557.30 g/mol
Exact Mass554.99
IUPAC NameN-[(1S)-1-[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-chlorobenzamide
SMILESCCn1c(SCC(=O)Nc2ccc(Br)c(Cl)c2)nnc1[C@H](C)NC(=O)c1ccccc1Cl
InChIInChI=1S/C21H20BrCl2N5O2S/c1-3-29-19(12(2)25-20(31)14-6-4-5-7-16(14)23)27-28-21(29)32-11-18(30)26-13-8-9-15(22)17(24)10-13/h4-10,12H,3,11H2,1-2H3,(H,25,31)(H,26,30)/t12-/m0/s1
InChIKeyHOGLVTGEZONVDT-LBPRGKRZSA-N
XLogP5.59
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.30
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-chloro-N-[(1R)-1-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126371580
N-[(1R)-1-[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2,4-dichlorobenzamide
CID 126362148
N-[(1S)-1-[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylbutyl]-2-chlorobenzamide
CID 126351507
2-chloro-N-[(1S)-1-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126352098
3-[[2-[[5-[(1S)-1-[(2-chlorobenzoyl)amino]ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 126359317
2-bromo-N-[(1R)-1-[4-ethyl-5-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 2198571
N-[1-[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide
CID 3981221
2-chloro-N-[(1R)-1-[5-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126360085
N-[(1R)-1-[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 1312903
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
2-chloro-N-[(1R)-1-[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 126356604
N-[(1R)-1-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-chlorobenzamide
CID 126360631

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-chlorobenzamide?
The IUPAC name of N-[(1S)-1-[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-chlorobenzamide (CID 126348888) is N-[(1S)-1-[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-chlorobenzamide.
What is the SMILES notation for N-[(1S)-1-[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-chlorobenzamide?
The canonical SMILES for N-[(1S)-1-[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-chlorobenzamide is CCn1c(SCC(=O)Nc2ccc(Br)c(Cl)c2)nnc1[C@H](C)NC(=O)c1ccccc1Cl.
What is the InChIKey of N-[(1S)-1-[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-chlorobenzamide?
The InChIKey is HOGLVTGEZONVDT-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H20BrCl2N5O2S/c1-3-29-19(12(2)25-20(31)14-6-4-5-7-16(14)23)27-28-21(29)32-11-18(30)26-13-8-9-15(22)17(24)10-13/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-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-chlorobenzamide?
N-[(1S)-1-[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-chlorobenzamide has a molecular weight of 557.30 g/mol, XLogP of 5.59, 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-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-chlorobenzamide is sourced from PubChem (CID 126348888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).