N-cyclohexyl-2-[[5-(2,4-dichlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide

C22H28Cl2N4O3S2 — CID 98416852

IUPACN-cyclohexyl-2-[[5-(2,4-dichlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
SMILESCCn1c(SCC(=O)N(C2CCCCC2)[C@@H]2CCS(=O)(=O)C2)nnc1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C22H28Cl2N4O3S2/c1-2-27-21(18-9-8-15(23)12-19(18)24)25-26-22(27)32-13-20(29)28(16-6-4-3-5-7-16)17-10-11-33(30,31)14-17/h8-9,12,16-17H,2-7,10-11,13-14H2,1H3/t17-/m1/s1
InChIKeyAEBHFYLLVPWADO-QGZVFWFLSA-N
MW531.53 g/mol
LogP4.71
Rot. Bonds7

About N-cyclohexyl-2-[[5-(2,4-dichlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide

N-cyclohexyl-2-[[5-(2,4-dichlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide (PubChem CID 98416852) has the molecular formula C22H28Cl2N4O3S2 and a molecular weight of 531.53 g/mol. Its IUPAC name is N-cyclohexyl-2-[[5-(2,4-dichlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[[5-(2,4-dichlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
PubChem CID98416852
Molecular FormulaC22H28Cl2N4O3S2
Molecular Weight531.53 g/mol
Exact Mass530.10
IUPAC NameN-cyclohexyl-2-[[5-(2,4-dichlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
SMILESCCn1c(SCC(=O)N(C2CCCCC2)[C@@H]2CCS(=O)(=O)C2)nnc1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C22H28Cl2N4O3S2/c1-2-27-21(18-9-8-15(23)12-19(18)24)25-26-22(27)32-13-20(29)28(16-6-4-3-5-7-16)17-10-11-33(30,31)14-17/h8-9,12,16-17H,2-7,10-11,13-14H2,1H3/t17-/m1/s1
InChIKeyAEBHFYLLVPWADO-QGZVFWFLSA-N
XLogP4.71
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.53
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze N-cyclohexyl-2-[[5-(2,4-dichlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide with MolForge

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Related Compounds

N-cyclohexyl-2-[[5-(2,4-dichlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 98416853
N-cyclopentyl-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 8724306
N-cyclopentyl-N-(1,1-dioxothiolan-3-yl)-2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55392596
N-cyclopentyl-N-(1,1-dioxothiolan-3-yl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 43031888
2-(7-chloro-4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-cyclopentyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 40815048
N-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 7987445
2-(4-chlorophenyl)sulfanyl-N-cyclopentyl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 55390046
N-cyclohexyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
CID 41153713
N-butyl-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 16505723
N-cyclohexyl-N-(1,1-dioxothiolan-3-yl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4881744
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-cyclopentyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 41082670
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-cyclopentyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 41082668

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[[5-(2,4-dichlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
The IUPAC name of N-cyclohexyl-2-[[5-(2,4-dichlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide (CID 98416852) is N-cyclohexyl-2-[[5-(2,4-dichlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide.
What is the SMILES notation for N-cyclohexyl-2-[[5-(2,4-dichlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
The canonical SMILES for N-cyclohexyl-2-[[5-(2,4-dichlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide is CCn1c(SCC(=O)N(C2CCCCC2)[C@@H]2CCS(=O)(=O)C2)nnc1-c1ccc(Cl)cc1Cl.
What is the InChIKey of N-cyclohexyl-2-[[5-(2,4-dichlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
The InChIKey is AEBHFYLLVPWADO-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H28Cl2N4O3S2/c1-2-27-21(18-9-8-15(23)12-19(18)24)25-26-22(27)32-13-20(29)28(16-6-4-3-5-7-16)17-10-11-33(30,31)14-17/h8-9,12,16-17H,2-7,10-11,13-14H2,1H3/t17-/m1/s1.
What are the key properties of N-cyclohexyl-2-[[5-(2,4-dichlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
N-cyclohexyl-2-[[5-(2,4-dichlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide has a molecular weight of 531.53 g/mol, XLogP of 4.71, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[[5-(2,4-dichlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide is sourced from PubChem (CID 98416852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).