N-[(1S)-1-[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylbutyl]-2-chlorobenzamide

C24H26BrCl2N5O2S — CID 126351507

IUPACN-[(1S)-1-[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylbutyl]-2-chlorobenzamide
SMILESCCn1c(SCC(=O)Nc2ccc(Br)c(Cl)c2)nnc1[C@H](CC(C)C)NC(=O)c1ccccc1Cl
InChIInChI=1S/C24H26BrCl2N5O2S/c1-4-32-22(20(11-14(2)3)29-23(34)16-7-5-6-8-18(16)26)30-31-24(32)35-13-21(33)28-15-9-10-17(25)19(27)12-15/h5-10,12,14,20H,4,11,13H2,1-3H3,(H,28,33)(H,29,34)/t20-/m0/s1
InChIKeyJNNAWUAXTNIDOH-FQEVSTJZSA-N
MW599.38 g/mol
LogP6.62
Rot. Bonds10

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

N-[(1S)-1-[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylbutyl]-2-chlorobenzamide (PubChem CID 126351507) has the molecular formula C24H26BrCl2N5O2S and a molecular weight of 599.38 g/mol. Its IUPAC name is N-[(1S)-1-[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylbutyl]-2-chlorobenzamide.

Molecular Properties

Compound NameN-[(1S)-1-[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylbutyl]-2-chlorobenzamide
PubChem CID126351507
Molecular FormulaC24H26BrCl2N5O2S
Molecular Weight599.38 g/mol
Exact Mass597.04
IUPAC NameN-[(1S)-1-[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylbutyl]-2-chlorobenzamide
SMILESCCn1c(SCC(=O)Nc2ccc(Br)c(Cl)c2)nnc1[C@H](CC(C)C)NC(=O)c1ccccc1Cl
InChIInChI=1S/C24H26BrCl2N5O2S/c1-4-32-22(20(11-14(2)3)29-23(34)16-7-5-6-8-18(16)26)30-31-24(32)35-13-21(33)28-15-9-10-17(25)19(27)12-15/h5-10,12,14,20H,4,11,13H2,1-3H3,(H,28,33)(H,29,34)/t20-/m0/s1
InChIKeyJNNAWUAXTNIDOH-FQEVSTJZSA-N
XLogP6.62
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.38
LogP ≤ 56.62
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-chloro-N-[(1R)-1-[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 126356604
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-chloro-N-[(1S)-1-[5-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 126359575
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-[(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
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
2,4-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-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 126346817
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-[4-ethyl-5-[2-(4-iodo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 126355450

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylbutyl]-2-chlorobenzamide?
The IUPAC name of 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) is N-[(1S)-1-[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylbutyl]-2-chlorobenzamide.
What is the SMILES notation for N-[(1S)-1-[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylbutyl]-2-chlorobenzamide?
The canonical SMILES for N-[(1S)-1-[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylbutyl]-2-chlorobenzamide is CCn1c(SCC(=O)Nc2ccc(Br)c(Cl)c2)nnc1[C@H](CC(C)C)NC(=O)c1ccccc1Cl.
What is the InChIKey of N-[(1S)-1-[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylbutyl]-2-chlorobenzamide?
The InChIKey is JNNAWUAXTNIDOH-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H26BrCl2N5O2S/c1-4-32-22(20(11-14(2)3)29-23(34)16-7-5-6-8-18(16)26)30-31-24(32)35-13-21(33)28-15-9-10-17(25)19(27)12-15/h5-10,12,14,20H,4,11,13H2,1-3H3,(H,28,33)(H,29,34)/t20-/m0/s1.
What are the key properties of N-[(1S)-1-[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylbutyl]-2-chlorobenzamide?
N-[(1S)-1-[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylbutyl]-2-chlorobenzamide has a molecular weight of 599.38 g/mol, XLogP of 6.62, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylbutyl]-2-chlorobenzamide is sourced from PubChem (CID 126351507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).