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

C25H25BrN4O3S2 — CID 3632970

IUPAC4-bromo-N-[1-[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
SMILESCOc1cccc(CSc2nnc(C(C)NS(=O)(=O)c3ccc(Br)cc3)n2-c2ccc(C)cc2)c1
InChIInChI=1S/C25H25BrN4O3S2/c1-17-7-11-21(12-8-17)30-24(18(2)29-35(31,32)23-13-9-20(26)10-14-23)27-28-25(30)34-16-19-5-4-6-22(15-19)33-3/h4-15,18,29H,16H2,1-3H3
InChIKeyZLGRHGMHRSLPPO-UHFFFAOYSA-N
MW573.54 g/mol
LogP5.68
Rot. Bonds9

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

4-bromo-N-[1-[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide (PubChem CID 3632970) has the molecular formula C25H25BrN4O3S2 and a molecular weight of 573.54 g/mol. Its IUPAC name is 4-bromo-N-[1-[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[1-[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
PubChem CID3632970
Molecular FormulaC25H25BrN4O3S2
Molecular Weight573.54 g/mol
Exact Mass572.06
IUPAC Name4-bromo-N-[1-[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
SMILESCOc1cccc(CSc2nnc(C(C)NS(=O)(=O)c3ccc(Br)cc3)n2-c2ccc(C)cc2)c1
InChIInChI=1S/C25H25BrN4O3S2/c1-17-7-11-21(12-8-17)30-24(18(2)29-35(31,32)23-13-9-20(26)10-14-23)27-28-25(30)34-16-19-5-4-6-22(15-19)33-3/h4-15,18,29H,16H2,1-3H3
InChIKeyZLGRHGMHRSLPPO-UHFFFAOYSA-N
XLogP5.68
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.54
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-bromo-N-[1-[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-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-[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3-(trifluoromethyl)benzenesulfonamide
CID 3269401
N-[1-[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
CID 42750529
4-bromo-N-[1-[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
CID 42753474
N-[1-[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]acetamide
CID 42753347
2,4-dimethoxy-N-[1-[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]benzamide
CID 4312117
N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]naphthalene-2-sulfonamide
CID 4273930
N-[1-[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide
CID 4267765
1-(4-chlorophenyl)-3-[1-[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]urea
CID 3524103
N-[1-[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-4-(trifluoromethyl)benzamide
CID 42753361
N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3-(trifluoromethyl)benzenesulfonamide
CID 42750533
1-(3-chloro-4-fluorophenyl)-3-[1-[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]urea
CID 42660218
4-methoxy-N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]benzenesulfonamide
CID 3953971

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[1-[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide?
The IUPAC name of 4-bromo-N-[1-[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide (CID 3632970) is 4-bromo-N-[1-[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[1-[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[1-[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide is COc1cccc(CSc2nnc(C(C)NS(=O)(=O)c3ccc(Br)cc3)n2-c2ccc(C)cc2)c1.
What is the InChIKey of 4-bromo-N-[1-[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide?
The InChIKey is ZLGRHGMHRSLPPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrN4O3S2/c1-17-7-11-21(12-8-17)30-24(18(2)29-35(31,32)23-13-9-20(26)10-14-23)27-28-25(30)34-16-19-5-4-6-22(15-19)33-3/h4-15,18,29H,16H2,1-3H3.
What are the key properties of 4-bromo-N-[1-[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide?
4-bromo-N-[1-[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide has a molecular weight of 573.54 g/mol, XLogP of 5.68, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[1-[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide is sourced from PubChem (CID 3632970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).