5-bromo-2-chloro-N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-(2,3-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide

C28H27BrClN5O2S — CID 44913072

IUPAC5-bromo-2-chloro-N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-(2,3-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCc1ccc(C)c(NC(=O)CSc2nnc(CNC(=O)c3cc(Br)ccc3Cl)n2-c2cccc(C)c2C)c1
InChIInChI=1S/C28H27BrClN5O2S/c1-16-8-9-18(3)23(12-16)32-26(36)15-38-28-34-33-25(35(28)24-7-5-6-17(2)19(24)4)14-31-27(37)21-13-20(29)10-11-22(21)30/h5-13H,14-15H2,1-4H3,(H,31,37)(H,32,36)
InChIKeyCFONCGPNWXHWKD-UHFFFAOYSA-N
MW612.98 g/mol
LogP6.58
Rot. Bonds8

About 5-bromo-2-chloro-N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-(2,3-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide

5-bromo-2-chloro-N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-(2,3-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide (PubChem CID 44913072) has the molecular formula C28H27BrClN5O2S and a molecular weight of 612.98 g/mol. Its IUPAC name is 5-bromo-2-chloro-N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-(2,3-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide.

Molecular Properties

Compound Name5-bromo-2-chloro-N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-(2,3-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
PubChem CID44913072
Molecular FormulaC28H27BrClN5O2S
Molecular Weight612.98 g/mol
Exact Mass611.08
IUPAC Name5-bromo-2-chloro-N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-(2,3-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCc1ccc(C)c(NC(=O)CSc2nnc(CNC(=O)c3cc(Br)ccc3Cl)n2-c2cccc(C)c2C)c1
InChIInChI=1S/C28H27BrClN5O2S/c1-16-8-9-18(3)23(12-16)32-26(36)15-38-28-34-33-25(35(28)24-7-5-6-17(2)19(24)4)14-31-27(37)21-13-20(29)10-11-22(21)30/h5-13H,14-15H2,1-4H3,(H,31,37)(H,32,36)
InChIKeyCFONCGPNWXHWKD-UHFFFAOYSA-N
XLogP6.58
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.98
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2,5-dichloro-N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 44910965
N-[[4-(3,4-dichlorophenyl)-5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide
CID 44911548
2,4-dichloro-N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 44912084
N-[[4-(2-chlorophenyl)-5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 44911874
5-bromo-2-chloro-N-[[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 44913025
N-[[4-(2,3-dimethylphenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-fluorobenzamide
CID 40998949
N-[[4-(4-bromophenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2,5-dichlorobenzamide
CID 44911000
5-bromo-2-chloro-N-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 44913087
2,4-dichloro-N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 44912126
N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
CID 20865110
5-bromo-2-chloro-N-[[5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 18558474
N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide
CID 40998905

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-chloro-N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-(2,3-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide?
The IUPAC name of 5-bromo-2-chloro-N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-(2,3-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide (CID 44913072) is 5-bromo-2-chloro-N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-(2,3-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide.
What is the SMILES notation for 5-bromo-2-chloro-N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-(2,3-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide?
The canonical SMILES for 5-bromo-2-chloro-N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-(2,3-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide is Cc1ccc(C)c(NC(=O)CSc2nnc(CNC(=O)c3cc(Br)ccc3Cl)n2-c2cccc(C)c2C)c1.
What is the InChIKey of 5-bromo-2-chloro-N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-(2,3-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide?
The InChIKey is CFONCGPNWXHWKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27BrClN5O2S/c1-16-8-9-18(3)23(12-16)32-26(36)15-38-28-34-33-25(35(28)24-7-5-6-17(2)19(24)4)14-31-27(37)21-13-20(29)10-11-22(21)30/h5-13H,14-15H2,1-4H3,(H,31,37)(H,32,36).
What are the key properties of 5-bromo-2-chloro-N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-(2,3-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide?
5-bromo-2-chloro-N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-(2,3-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide has a molecular weight of 612.98 g/mol, XLogP of 6.58, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-chloro-N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-(2,3-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide is sourced from PubChem (CID 44913072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).