2-chloro-N-[(1R)-1-[5-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide

C22H23Cl2N5O2S — CID 126360085

IUPAC2-chloro-N-[(1R)-1-[5-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESCCn1c(SCC(=O)Nc2cc(Cl)ccc2C)nnc1[C@@H](C)NC(=O)c1ccccc1Cl
InChIInChI=1S/C22H23Cl2N5O2S/c1-4-29-20(14(3)25-21(31)16-7-5-6-8-17(16)24)27-28-22(29)32-12-19(30)26-18-11-15(23)10-9-13(18)2/h5-11,14H,4,12H2,1-3H3,(H,25,31)(H,26,30)/t14-/m1/s1
InChIKeyAGQMHSDWLVGZDK-CQSZACIVSA-N
MW492.43 g/mol
LogP5.14
Rot. Bonds8

About 2-chloro-N-[(1R)-1-[5-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide

2-chloro-N-[(1R)-1-[5-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide (PubChem CID 126360085) has the molecular formula C22H23Cl2N5O2S and a molecular weight of 492.43 g/mol. Its IUPAC name is 2-chloro-N-[(1R)-1-[5-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[(1R)-1-[5-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide
PubChem CID126360085
Molecular FormulaC22H23Cl2N5O2S
Molecular Weight492.43 g/mol
Exact Mass491.09
IUPAC Name2-chloro-N-[(1R)-1-[5-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESCCn1c(SCC(=O)Nc2cc(Cl)ccc2C)nnc1[C@@H](C)NC(=O)c1ccccc1Cl
InChIInChI=1S/C22H23Cl2N5O2S/c1-4-29-20(14(3)25-21(31)16-7-5-6-8-17(16)24)27-28-22(29)32-12-19(30)26-18-11-15(23)10-9-13(18)2/h5-11,14H,4,12H2,1-3H3,(H,25,31)(H,26,30)/t14-/m1/s1
InChIKeyAGQMHSDWLVGZDK-CQSZACIVSA-N
XLogP5.14
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.43
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-chloro-N-[(1S)-1-[5-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126356352
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
3,4-dichloro-N-[(1R)-1-[5-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126361643
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-chloro-N-[(1S)-1-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126352098
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-chloro-N-[(1R)-1-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126371580
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
N-[(1S)-1-[5-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide
CID 41244104
2-chloro-N-[[5-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126364035
N-[(1R)-1-[5-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide
CID 41245043

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1R)-1-[5-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The IUPAC name of 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) is 2-chloro-N-[(1R)-1-[5-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide.
What is the SMILES notation for 2-chloro-N-[(1R)-1-[5-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The canonical SMILES for 2-chloro-N-[(1R)-1-[5-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide is CCn1c(SCC(=O)Nc2cc(Cl)ccc2C)nnc1[C@@H](C)NC(=O)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-[(1R)-1-[5-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The InChIKey is AGQMHSDWLVGZDK-CQSZACIVSA-N. The full InChI is InChI=1S/C22H23Cl2N5O2S/c1-4-29-20(14(3)25-21(31)16-7-5-6-8-17(16)24)27-28-22(29)32-12-19(30)26-18-11-15(23)10-9-13(18)2/h5-11,14H,4,12H2,1-3H3,(H,25,31)(H,26,30)/t14-/m1/s1.
What are the key properties of 2-chloro-N-[(1R)-1-[5-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide?
2-chloro-N-[(1R)-1-[5-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide has a molecular weight of 492.43 g/mol, XLogP of 5.14, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(1R)-1-[5-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide is sourced from PubChem (CID 126360085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).