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

C21H19BrCl3N5O2S — CID 126362148

IUPACN-[(1R)-1-[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2,4-dichlorobenzamide
SMILESCCn1c(SCC(=O)Nc2ccc(Br)c(Cl)c2)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H19BrCl3N5O2S/c1-3-30-19(11(2)26-20(32)14-6-4-12(23)8-16(14)24)28-29-21(30)33-10-18(31)27-13-5-7-15(22)17(25)9-13/h4-9,11H,3,10H2,1-2H3,(H,26,32)(H,27,31)/t11-/m1/s1
InChIKeyOMKIJYZRYZDUJN-LLVKDONJSA-N
MW591.75 g/mol
LogP6.24
Rot. Bonds8

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

N-[(1R)-1-[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2,4-dichlorobenzamide (PubChem CID 126362148) has the molecular formula C21H19BrCl3N5O2S and a molecular weight of 591.75 g/mol. Its IUPAC name is N-[(1R)-1-[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2,4-dichlorobenzamide.

Molecular Properties

Compound NameN-[(1R)-1-[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2,4-dichlorobenzamide
PubChem CID126362148
Molecular FormulaC21H19BrCl3N5O2S
Molecular Weight591.75 g/mol
Exact Mass588.95
IUPAC NameN-[(1R)-1-[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2,4-dichlorobenzamide
SMILESCCn1c(SCC(=O)Nc2ccc(Br)c(Cl)c2)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H19BrCl3N5O2S/c1-3-30-19(11(2)26-20(32)14-6-4-12(23)8-16(14)24)28-29-21(30)33-10-18(31)27-13-5-7-15(22)17(25)9-13/h4-9,11H,3,10H2,1-2H3,(H,26,32)(H,27,31)/t11-/m1/s1
InChIKeyOMKIJYZRYZDUJN-LLVKDONJSA-N
XLogP6.24
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.75
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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
2,4-dichloro-N-[(1R)-1-[5-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126371610
2,4-dichloro-N-[(1S)-1-[5-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126371611
N-[(1S)-1-[5-[2-(3-bromo-4-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]-2,4-dichlorobenzamide
CID 126169115
2,4-dichloro-N-[(1R)-1-[4-ethyl-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126359656
2,4-dichloro-N-[(1S)-1-[5-[2-(4-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126350865
2,4-dichloro-N-[(1S)-1-[5-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126351572
2,4-dichloro-N-[(1S)-1-[4-ethyl-5-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126354673
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-[(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
2,4-dichloro-N-[(1R)-1-[4-ethyl-5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 124553937
2,4-dichloro-N-[(1S)-1-[4-ethyl-5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 124553938

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2,4-dichlorobenzamide?
The IUPAC name of 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) is N-[(1R)-1-[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2,4-dichlorobenzamide.
What is the SMILES notation for N-[(1R)-1-[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2,4-dichlorobenzamide?
The canonical SMILES for N-[(1R)-1-[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2,4-dichlorobenzamide is CCn1c(SCC(=O)Nc2ccc(Br)c(Cl)c2)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of N-[(1R)-1-[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2,4-dichlorobenzamide?
The InChIKey is OMKIJYZRYZDUJN-LLVKDONJSA-N. The full InChI is InChI=1S/C21H19BrCl3N5O2S/c1-3-30-19(11(2)26-20(32)14-6-4-12(23)8-16(14)24)28-29-21(30)33-10-18(31)27-13-5-7-15(22)17(25)9-13/h4-9,11H,3,10H2,1-2H3,(H,26,32)(H,27,31)/t11-/m1/s1.
What are the key properties of N-[(1R)-1-[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2,4-dichlorobenzamide?
N-[(1R)-1-[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2,4-dichlorobenzamide has a molecular weight of 591.75 g/mol, XLogP of 6.24, 8 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-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2,4-dichlorobenzamide is sourced from PubChem (CID 126362148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).