2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide

C26H24N6O4S2 — CID 135756645

IUPAC2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide
SMILESCCOc1ccc(-n2c(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)nnc2-c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C26H24N6O4S2/c1-2-36-19-11-9-18(10-12-19)32-25(22-15-28-23-6-4-3-5-21(22)23)30-31-26(32)37-16-24(33)29-17-7-13-20(14-8-17)38(27,34)35/h3-15,28H,2,16H2,1H3,(H,29,33)(H2,27,34,35)
InChIKeyKGKWTCKAGHXKNR-UHFFFAOYSA-N
MW548.65 g/mol
LogP4.19
Rot. Bonds9

About 2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide

2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide (PubChem CID 135756645) has the molecular formula C26H24N6O4S2 and a molecular weight of 548.65 g/mol. Its IUPAC name is 2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide.

Molecular Properties

Compound Name2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide
PubChem CID135756645
Molecular FormulaC26H24N6O4S2
Molecular Weight548.65 g/mol
Exact Mass548.13
IUPAC Name2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide
SMILESCCOc1ccc(-n2c(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)nnc2-c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C26H24N6O4S2/c1-2-36-19-11-9-18(10-12-19)32-25(22-15-28-23-6-4-3-5-21(22)23)30-31-26(32)37-16-24(33)29-17-7-13-20(14-8-17)38(27,34)35/h3-15,28H,2,16H2,1H3,(H,29,33)(H2,27,34,35)
InChIKeyKGKWTCKAGHXKNR-UHFFFAOYSA-N
XLogP4.19
TPSA144.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.65
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-(4-bromophenyl)-2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4605482
N-[4-[2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]acetamide
CID 135579935
2-[[5-(1H-indol-3-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 3597795
2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 4608627
2-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(diethylsulfamoyl)phenyl]acetamide
CID 135585115
N-(2-ethoxyphenyl)-2-[[5-(1H-indol-3-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4103726
N-[(2-chlorophenyl)methyl]-2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3529310
2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide
CID 2345569
N-(2-ethoxyphenyl)-2-[[4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4059356
N-(3-chlorophenyl)-2-[[5-(1H-indol-3-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4581160
methyl (2S)-2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]butanoate
CID 135890493
2-[[5-[1-(benzenesulfonyl)indol-3-yl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
CID 71694978

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide?
The IUPAC name of 2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide (CID 135756645) is 2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide.
What is the SMILES notation for 2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide?
The canonical SMILES for 2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide is CCOc1ccc(-n2c(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)nnc2-c2c[nH]c3ccccc23)cc1.
What is the InChIKey of 2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide?
The InChIKey is KGKWTCKAGHXKNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O4S2/c1-2-36-19-11-9-18(10-12-19)32-25(22-15-28-23-6-4-3-5-21(22)23)30-31-26(32)37-16-24(33)29-17-7-13-20(14-8-17)38(27,34)35/h3-15,28H,2,16H2,1H3,(H,29,33)(H2,27,34,35).
What are the key properties of 2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide?
2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide has a molecular weight of 548.65 g/mol, XLogP of 4.19, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide is sourced from PubChem (CID 135756645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).