4-bromo-N-[1-[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide

C25H25BrN4O2S2 — CID 42753474

IUPAC4-bromo-N-[1-[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
SMILESCc1ccc(-n2c(SCc3ccccc3C)nnc2C(C)NS(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C25H25BrN4O2S2/c1-17-8-12-22(13-9-17)30-24(19(3)29-34(31,32)23-14-10-21(26)11-15-23)27-28-25(30)33-16-20-7-5-4-6-18(20)2/h4-15,19,29H,16H2,1-3H3
InChIKeyGIGONXHGDLIBPY-UHFFFAOYSA-N
MW557.54 g/mol
LogP5.98
Rot. Bonds8

About 4-bromo-N-[1-[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide

4-bromo-N-[1-[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide (PubChem CID 42753474) has the molecular formula C25H25BrN4O2S2 and a molecular weight of 557.54 g/mol. Its IUPAC name is 4-bromo-N-[1-[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[1-[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
PubChem CID42753474
Molecular FormulaC25H25BrN4O2S2
Molecular Weight557.54 g/mol
Exact Mass556.06
IUPAC Name4-bromo-N-[1-[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
SMILESCc1ccc(-n2c(SCc3ccccc3C)nnc2C(C)NS(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C25H25BrN4O2S2/c1-17-8-12-22(13-9-17)30-24(19(3)29-34(31,32)23-14-10-21(26)11-15-23)27-28-25(30)33-16-20-7-5-4-6-18(20)2/h4-15,19,29H,16H2,1-3H3
InChIKeyGIGONXHGDLIBPY-UHFFFAOYSA-N
XLogP5.98
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.54
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-bromo-N-[1-[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]ethanesulfonamide
CID 42753478
N-[1-[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
CID 42750529
4-bromo-N-[1-[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
CID 3632970
N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]naphthalene-2-sulfonamide
CID 4273930
4-methyl-N-[1-[5-[(2-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]benzamide
CID 3541896
3-cyclopentyl-N-[1-[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]propanamide
CID 5133381
N-[1-[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-nitrobenzamide
CID 5205693
N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3-(trifluoromethyl)benzenesulfonamide
CID 42750533
ethyl 4-[[(1R)-1-[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]carbamoylamino]benzoate
CID 93098032
N-[1-[4-methyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2-(trifluoromethyl)benzenesulfonamide
CID 45233110
N-[1-[5-[(2-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]butanamide
CID 3256321
N-[1-[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3-(trifluoromethyl)benzenesulfonamide
CID 3269401

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[1-[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide?
The IUPAC name of 4-bromo-N-[1-[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide (CID 42753474) is 4-bromo-N-[1-[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[1-[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[1-[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide is Cc1ccc(-n2c(SCc3ccccc3C)nnc2C(C)NS(=O)(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of 4-bromo-N-[1-[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide?
The InChIKey is GIGONXHGDLIBPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrN4O2S2/c1-17-8-12-22(13-9-17)30-24(19(3)29-34(31,32)23-14-10-21(26)11-15-23)27-28-25(30)33-16-20-7-5-4-6-18(20)2/h4-15,19,29H,16H2,1-3H3.
What are the key properties of 4-bromo-N-[1-[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide?
4-bromo-N-[1-[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide has a molecular weight of 557.54 g/mol, XLogP of 5.98, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[1-[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide is sourced from PubChem (CID 42753474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).