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

C25H28Cl3N5O2S — CID 126351848

IUPAC2,4-dichloro-N-[(1R)-1-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
SMILESCCn1c(SCC(=O)Nc2cccc(Cl)c2C)nnc1[C@@H](CC(C)C)NC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C25H28Cl3N5O2S/c1-5-33-23(21(11-14(2)3)30-24(35)17-10-9-16(26)12-19(17)28)31-32-25(33)36-13-22(34)29-20-8-6-7-18(27)15(20)4/h6-10,12,14,21H,5,11,13H2,1-4H3,(H,29,34)(H,30,35)/t21-/m1/s1
InChIKeyLXCJIBIWDKWCGL-OAQYLSRUSA-N
MW568.96 g/mol
LogP6.81
Rot. Bonds10

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

2,4-dichloro-N-[(1R)-1-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide (PubChem CID 126351848) has the molecular formula C25H28Cl3N5O2S and a molecular weight of 568.96 g/mol. Its IUPAC name is 2,4-dichloro-N-[(1R)-1-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[(1R)-1-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
PubChem CID126351848
Molecular FormulaC25H28Cl3N5O2S
Molecular Weight568.96 g/mol
Exact Mass567.10
IUPAC Name2,4-dichloro-N-[(1R)-1-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
SMILESCCn1c(SCC(=O)Nc2cccc(Cl)c2C)nnc1[C@@H](CC(C)C)NC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C25H28Cl3N5O2S/c1-5-33-23(21(11-14(2)3)30-24(35)17-10-9-16(26)12-19(17)28)31-32-25(33)36-13-22(34)29-20-8-6-7-18(27)15(20)4/h6-10,12,14,21H,5,11,13H2,1-4H3,(H,29,34)(H,30,35)/t21-/m1/s1
InChIKeyLXCJIBIWDKWCGL-OAQYLSRUSA-N
XLogP6.81
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.96
LogP ≤ 56.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-chloro-N-[(1S)-1-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 2198102
2-chloro-N-[(1S)-1-[5-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 126359575
N-[(1S)-1-[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylbutyl]-2,4-dichlorobenzamide
CID 126370493
2,4-dichloro-N-[(1S)-1-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 126364130
2,4-dichloro-N-[(1S)-1-[4-ethyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 126359629
2,4-dichloro-N-[1-[5-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 2947394
2,4-dichloro-N-[(1R)-1-[4-ethyl-5-[2-(4-iodo-2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 126358191
2,4-dichloro-N-[(1R)-1-[4-ethyl-5-[2-(5-fluoro-2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 126362111
2-chloro-N-[(1S)-1-[4-ethyl-5-[2-oxo-2-(2,4,5-trichloroanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 126370706
2,4-dichloro-N-[(1S)-1-[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 126347892
2-chloro-N-[(1R)-1-[4-ethyl-5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 126358871
2,4-dichloro-N-[(1R)-1-[4-ethyl-5-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 126360953

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[(1R)-1-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide?
The IUPAC name of 2,4-dichloro-N-[(1R)-1-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide (CID 126351848) is 2,4-dichloro-N-[(1R)-1-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[(1R)-1-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[(1R)-1-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide is CCn1c(SCC(=O)Nc2cccc(Cl)c2C)nnc1[C@@H](CC(C)C)NC(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2,4-dichloro-N-[(1R)-1-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide?
The InChIKey is LXCJIBIWDKWCGL-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H28Cl3N5O2S/c1-5-33-23(21(11-14(2)3)30-24(35)17-10-9-16(26)12-19(17)28)31-32-25(33)36-13-22(34)29-20-8-6-7-18(27)15(20)4/h6-10,12,14,21H,5,11,13H2,1-4H3,(H,29,34)(H,30,35)/t21-/m1/s1.
What are the key properties of 2,4-dichloro-N-[(1R)-1-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide?
2,4-dichloro-N-[(1R)-1-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide has a molecular weight of 568.96 g/mol, XLogP of 6.81, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[(1R)-1-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide is sourced from PubChem (CID 126351848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).