N-[[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-tert-butylbenzenesulfonamide

C27H29ClN4O2S2 — CID 42747155

IUPACN-[[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-tert-butylbenzenesulfonamide
SMILESCc1ccc(Cl)cc1-n1c(CNS(=O)(=O)c2ccc(C(C)(C)C)cc2)nnc1SCc1ccccc1
InChIInChI=1S/C27H29ClN4O2S2/c1-19-10-13-22(28)16-24(19)32-25(30-31-26(32)35-18-20-8-6-5-7-9-20)17-29-36(33,34)23-14-11-21(12-15-23)27(2,3)4/h5-16,29H,17-18H2,1-4H3
InChIKeyWGJOWYOFBIEYMP-UHFFFAOYSA-N
MW541.14 g/mol
LogP6.30
Rot. Bonds8

About N-[[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-tert-butylbenzenesulfonamide

N-[[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-tert-butylbenzenesulfonamide (PubChem CID 42747155) has the molecular formula C27H29ClN4O2S2 and a molecular weight of 541.14 g/mol. Its IUPAC name is N-[[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-tert-butylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-tert-butylbenzenesulfonamide
PubChem CID42747155
Molecular FormulaC27H29ClN4O2S2
Molecular Weight541.14 g/mol
Exact Mass540.14
IUPAC NameN-[[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-tert-butylbenzenesulfonamide
SMILESCc1ccc(Cl)cc1-n1c(CNS(=O)(=O)c2ccc(C(C)(C)C)cc2)nnc1SCc1ccccc1
InChIInChI=1S/C27H29ClN4O2S2/c1-19-10-13-22(28)16-24(19)32-25(30-31-26(32)35-18-20-8-6-5-7-9-20)17-29-36(33,34)23-14-11-21(12-15-23)27(2,3)4/h5-16,29H,17-18H2,1-4H3
InChIKeyWGJOWYOFBIEYMP-UHFFFAOYSA-N
XLogP6.30
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.14
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-nitrobenzenesulfonamide
CID 42747171
N-[4-[[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]methylsulfamoyl]phenyl]acetamide
CID 42659372
N-[[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 42746491
N-[[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]-2-methoxyacetamide
CID 42746545
N-[[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]butane-1-sulfonamide
CID 5149735
N-[[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]octanamide
CID 42746497
1-[[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-(3-chloro-4-methylphenyl)urea
CID 42746978
N-[[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-fluorobenzenesulfonamide
CID 3616206
1-[[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-(3-ethylphenyl)urea
CID 3550459
1-[[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-phenylurea
CID 42747004
2,5-dichloro-N-[[4-(2,4-dichlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzenesulfonamide
CID 4016754
N-[[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-methylpropanamide
CID 42746587

Frequently Asked Questions

What is the IUPAC name of N-[[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-tert-butylbenzenesulfonamide?
The IUPAC name of N-[[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-tert-butylbenzenesulfonamide (CID 42747155) is N-[[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-tert-butylbenzenesulfonamide.
What is the SMILES notation for N-[[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-tert-butylbenzenesulfonamide?
The canonical SMILES for N-[[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-tert-butylbenzenesulfonamide is Cc1ccc(Cl)cc1-n1c(CNS(=O)(=O)c2ccc(C(C)(C)C)cc2)nnc1SCc1ccccc1.
What is the InChIKey of N-[[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-tert-butylbenzenesulfonamide?
The InChIKey is WGJOWYOFBIEYMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN4O2S2/c1-19-10-13-22(28)16-24(19)32-25(30-31-26(32)35-18-20-8-6-5-7-9-20)17-29-36(33,34)23-14-11-21(12-15-23)27(2,3)4/h5-16,29H,17-18H2,1-4H3.
What are the key properties of N-[[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-tert-butylbenzenesulfonamide?
N-[[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-tert-butylbenzenesulfonamide has a molecular weight of 541.14 g/mol, XLogP of 6.30, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-tert-butylbenzenesulfonamide is sourced from PubChem (CID 42747155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).