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

C24H27Cl2N5O2S — CID 126356604

IUPAC2-chloro-N-[(1R)-1-[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
SMILESCCn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1[C@@H](CC(C)C)NC(=O)c1ccccc1Cl
InChIInChI=1S/C24H27Cl2N5O2S/c1-4-31-22(20(13-15(2)3)28-23(33)18-7-5-6-8-19(18)26)29-30-24(31)34-14-21(32)27-17-11-9-16(25)10-12-17/h5-12,15,20H,4,13-14H2,1-3H3,(H,27,32)(H,28,33)/t20-/m1/s1
InChIKeyUPRFXMZTRYMYEM-HXUWFJFHSA-N
MW520.49 g/mol
LogP5.85
Rot. Bonds10

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

2-chloro-N-[(1R)-1-[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide (PubChem CID 126356604) has the molecular formula C24H27Cl2N5O2S and a molecular weight of 520.49 g/mol. Its IUPAC name is 2-chloro-N-[(1R)-1-[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[(1R)-1-[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
PubChem CID126356604
Molecular FormulaC24H27Cl2N5O2S
Molecular Weight520.49 g/mol
Exact Mass519.13
IUPAC Name2-chloro-N-[(1R)-1-[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
SMILESCCn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1[C@@H](CC(C)C)NC(=O)c1ccccc1Cl
InChIInChI=1S/C24H27Cl2N5O2S/c1-4-31-22(20(13-15(2)3)28-23(33)18-7-5-6-8-19(18)26)29-30-24(31)34-14-21(32)27-17-11-9-16(25)10-12-17/h5-12,15,20H,4,13-14H2,1-3H3,(H,27,32)(H,28,33)/t20-/m1/s1
InChIKeyUPRFXMZTRYMYEM-HXUWFJFHSA-N
XLogP5.85
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.49
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

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-(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-[4-ethyl-5-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 126369057
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-[4-ethyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 126359629
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
2,4-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
2-chloro-N-[(1R)-1-[4-ethyl-5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 126346817
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-chloro-N-[(1S)-1-[4-ethyl-5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 126364065
2-chloro-N-[1-[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 4297655
2-chloro-N-[(1S)-1-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 126362249

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1R)-1-[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide?
The IUPAC name of 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) is 2-chloro-N-[(1R)-1-[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide.
What is the SMILES notation for 2-chloro-N-[(1R)-1-[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide?
The canonical SMILES for 2-chloro-N-[(1R)-1-[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide is CCn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1[C@@H](CC(C)C)NC(=O)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-[(1R)-1-[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide?
The InChIKey is UPRFXMZTRYMYEM-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H27Cl2N5O2S/c1-4-31-22(20(13-15(2)3)28-23(33)18-7-5-6-8-19(18)26)29-30-24(31)34-14-21(32)27-17-11-9-16(25)10-12-17/h5-12,15,20H,4,13-14H2,1-3H3,(H,27,32)(H,28,33)/t20-/m1/s1.
What are the key properties of 2-chloro-N-[(1R)-1-[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide?
2-chloro-N-[(1R)-1-[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide has a molecular weight of 520.49 g/mol, XLogP of 5.85, 10 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-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide is sourced from PubChem (CID 126356604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).