N-(3-acetamidophenyl)-2-[[5-[4-(methanesulfonamido)phenyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C26H26N6O5S2 — CID 3188157

IUPACN-(3-acetamidophenyl)-2-[[5-[4-(methanesulfonamido)phenyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(-n2c(SCC(=O)Nc3cccc(NC(C)=O)c3)nnc2-c2ccc(NS(C)(=O)=O)cc2)cc1
InChIInChI=1S/C26H26N6O5S2/c1-17(33)27-20-5-4-6-21(15-20)28-24(34)16-38-26-30-29-25(32(26)22-11-13-23(37-2)14-12-22)18-7-9-19(10-8-18)31-39(3,35)36/h4-15,31H,16H2,1-3H3,(H,27,33)(H,28,34)
InChIKeyCBEIGUHGAYDCPK-UHFFFAOYSA-N
MW566.67 g/mol
LogP4.00
Rot. Bonds10

About N-(3-acetamidophenyl)-2-[[5-[4-(methanesulfonamido)phenyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(3-acetamidophenyl)-2-[[5-[4-(methanesulfonamido)phenyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 3188157) has the molecular formula C26H26N6O5S2 and a molecular weight of 566.67 g/mol. Its IUPAC name is N-(3-acetamidophenyl)-2-[[5-[4-(methanesulfonamido)phenyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-acetamidophenyl)-2-[[5-[4-(methanesulfonamido)phenyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID3188157
Molecular FormulaC26H26N6O5S2
Molecular Weight566.67 g/mol
Exact Mass566.14
IUPAC NameN-(3-acetamidophenyl)-2-[[5-[4-(methanesulfonamido)phenyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(-n2c(SCC(=O)Nc3cccc(NC(C)=O)c3)nnc2-c2ccc(NS(C)(=O)=O)cc2)cc1
InChIInChI=1S/C26H26N6O5S2/c1-17(33)27-20-5-4-6-21(15-20)28-24(34)16-38-26-30-29-25(32(26)22-11-13-23(37-2)14-12-22)18-7-9-19(10-8-18)31-39(3,35)36/h4-15,31H,16H2,1-3H3,(H,27,33)(H,28,34)
InChIKeyCBEIGUHGAYDCPK-UHFFFAOYSA-N
XLogP4.00
TPSA144.31 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.67
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 3721525
N-(3-bromophenyl)-2-[[5-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2040172
4-[[2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 3290223
N-(3-bromophenyl)-2-[[4-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3714641
N-(3,4-dichlorophenyl)-2-[[4-(4-methoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3814893
2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 986886
N-(4-hydroxyphenyl)-2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 27918995
N-(4-ethoxyphenyl)-2-[[4-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5100626
2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-difluorophenyl)acetamide
CID 1298709
2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 986214
N-(4-methoxyphenyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1023251
N-(3-acetamidophenyl)-2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112781741

Frequently Asked Questions

What is the IUPAC name of N-(3-acetamidophenyl)-2-[[5-[4-(methanesulfonamido)phenyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-acetamidophenyl)-2-[[5-[4-(methanesulfonamido)phenyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 3188157) is N-(3-acetamidophenyl)-2-[[5-[4-(methanesulfonamido)phenyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-acetamidophenyl)-2-[[5-[4-(methanesulfonamido)phenyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-acetamidophenyl)-2-[[5-[4-(methanesulfonamido)phenyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccc(-n2c(SCC(=O)Nc3cccc(NC(C)=O)c3)nnc2-c2ccc(NS(C)(=O)=O)cc2)cc1.
What is the InChIKey of N-(3-acetamidophenyl)-2-[[5-[4-(methanesulfonamido)phenyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is CBEIGUHGAYDCPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O5S2/c1-17(33)27-20-5-4-6-21(15-20)28-24(34)16-38-26-30-29-25(32(26)22-11-13-23(37-2)14-12-22)18-7-9-19(10-8-18)31-39(3,35)36/h4-15,31H,16H2,1-3H3,(H,27,33)(H,28,34).
What are the key properties of N-(3-acetamidophenyl)-2-[[5-[4-(methanesulfonamido)phenyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(3-acetamidophenyl)-2-[[5-[4-(methanesulfonamido)phenyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 566.67 g/mol, XLogP of 4.00, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetamidophenyl)-2-[[5-[4-(methanesulfonamido)phenyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 3188157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).