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

C22H22Cl3N5O2S — CID 126350865

IUPAC2,4-dichloro-N-[(1S)-1-[5-[2-(4-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESCCn1c(SCC(=O)Nc2ccc(Cl)cc2C)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C22H22Cl3N5O2S/c1-4-30-20(13(3)26-21(32)16-7-5-15(24)10-17(16)25)28-29-22(30)33-11-19(31)27-18-8-6-14(23)9-12(18)2/h5-10,13H,4,11H2,1-3H3,(H,26,32)(H,27,31)/t13-/m0/s1
InChIKeyJVSHQUPRZFJCOL-ZDUSSCGKSA-N
MW526.88 g/mol
LogP5.79
Rot. Bonds8

About 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

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 (PubChem CID 126350865) has the molecular formula C22H22Cl3N5O2S and a molecular weight of 526.88 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,4-dichloro-N-[(1S)-1-[5-[2-(4-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide
PubChem CID126350865
Molecular FormulaC22H22Cl3N5O2S
Molecular Weight526.88 g/mol
Exact Mass525.06
IUPAC Name2,4-dichloro-N-[(1S)-1-[5-[2-(4-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESCCn1c(SCC(=O)Nc2ccc(Cl)cc2C)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C22H22Cl3N5O2S/c1-4-30-20(13(3)26-21(32)16-7-5-15(24)10-17(16)25)28-29-22(30)33-11-19(31)27-18-8-6-14(23)9-12(18)2/h5-10,13H,4,11H2,1-3H3,(H,26,32)(H,27,31)/t13-/m0/s1
InChIKeyJVSHQUPRZFJCOL-ZDUSSCGKSA-N
XLogP5.79
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.88
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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
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
2,4-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-[1-[5-[2-(4-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 21379471
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
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-[4-ethyl-5-[2-(4-iodo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126358035
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-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2,4-dichlorobenzamide
CID 126362148
N-[(1R)-1-[5-[2-(4-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide
CID 126132037
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCn1c(SCC(=O)Nc2ccc(Cl)cc2C)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of 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?
The InChIKey is JVSHQUPRZFJCOL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H22Cl3N5O2S/c1-4-30-20(13(3)26-21(32)16-7-5-15(24)10-17(16)25)28-29-22(30)33-11-19(31)27-18-8-6-14(23)9-12(18)2/h5-10,13H,4,11H2,1-3H3,(H,26,32)(H,27,31)/t13-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 526.88 g/mol, XLogP of 5.79, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 126350865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).