2-[4-(2,3-dihydroindol-1-ylsulfonyl)imidazol-1-yl]-N-(3-methylsulfanylphenyl)acetamide

C20H20N4O3S2 — CID 20949947

IUPAC2-[4-(2,3-dihydroindol-1-ylsulfonyl)imidazol-1-yl]-N-(3-methylsulfanylphenyl)acetamide
SMILESCSc1cccc(NC(=O)Cn2cnc(S(=O)(=O)N3CCc4ccccc43)c2)c1
InChIInChI=1S/C20H20N4O3S2/c1-28-17-7-4-6-16(11-17)22-19(25)12-23-13-20(21-14-23)29(26,27)24-10-9-15-5-2-3-8-18(15)24/h2-8,11,13-14H,9-10,12H2,1H3,(H,22,25)
InChIKeyZBMJQKXHDAJJDQ-UHFFFAOYSA-N
MW428.54 g/mol
LogP3.00
Rot. Bonds6

About 2-[4-(2,3-dihydroindol-1-ylsulfonyl)imidazol-1-yl]-N-(3-methylsulfanylphenyl)acetamide

2-[4-(2,3-dihydroindol-1-ylsulfonyl)imidazol-1-yl]-N-(3-methylsulfanylphenyl)acetamide (PubChem CID 20949947) has the molecular formula C20H20N4O3S2 and a molecular weight of 428.54 g/mol. Its IUPAC name is 2-[4-(2,3-dihydroindol-1-ylsulfonyl)imidazol-1-yl]-N-(3-methylsulfanylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-(2,3-dihydroindol-1-ylsulfonyl)imidazol-1-yl]-N-(3-methylsulfanylphenyl)acetamide
PubChem CID20949947
Molecular FormulaC20H20N4O3S2
Molecular Weight428.54 g/mol
Exact Mass428.10
IUPAC Name2-[4-(2,3-dihydroindol-1-ylsulfonyl)imidazol-1-yl]-N-(3-methylsulfanylphenyl)acetamide
SMILESCSc1cccc(NC(=O)Cn2cnc(S(=O)(=O)N3CCc4ccccc43)c2)c1
InChIInChI=1S/C20H20N4O3S2/c1-28-17-7-4-6-16(11-17)22-19(25)12-23-13-20(21-14-23)29(26,27)24-10-9-15-5-2-3-8-18(15)24/h2-8,11,13-14H,9-10,12H2,1H3,(H,22,25)
InChIKeyZBMJQKXHDAJJDQ-UHFFFAOYSA-N
XLogP3.00
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,3-dihydroindol-1-ylsulfonyl)imidazol-1-yl]-N-(3-methylsulfanylphenyl)acetamide?
The IUPAC name of 2-[4-(2,3-dihydroindol-1-ylsulfonyl)imidazol-1-yl]-N-(3-methylsulfanylphenyl)acetamide (CID 20949947) is 2-[4-(2,3-dihydroindol-1-ylsulfonyl)imidazol-1-yl]-N-(3-methylsulfanylphenyl)acetamide.
What is the SMILES notation for 2-[4-(2,3-dihydroindol-1-ylsulfonyl)imidazol-1-yl]-N-(3-methylsulfanylphenyl)acetamide?
The canonical SMILES for 2-[4-(2,3-dihydroindol-1-ylsulfonyl)imidazol-1-yl]-N-(3-methylsulfanylphenyl)acetamide is CSc1cccc(NC(=O)Cn2cnc(S(=O)(=O)N3CCc4ccccc43)c2)c1.
What is the InChIKey of 2-[4-(2,3-dihydroindol-1-ylsulfonyl)imidazol-1-yl]-N-(3-methylsulfanylphenyl)acetamide?
The InChIKey is ZBMJQKXHDAJJDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S2/c1-28-17-7-4-6-16(11-17)22-19(25)12-23-13-20(21-14-23)29(26,27)24-10-9-15-5-2-3-8-18(15)24/h2-8,11,13-14H,9-10,12H2,1H3,(H,22,25).
What are the key properties of 2-[4-(2,3-dihydroindol-1-ylsulfonyl)imidazol-1-yl]-N-(3-methylsulfanylphenyl)acetamide?
2-[4-(2,3-dihydroindol-1-ylsulfonyl)imidazol-1-yl]-N-(3-methylsulfanylphenyl)acetamide has a molecular weight of 428.54 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,3-dihydroindol-1-ylsulfonyl)imidazol-1-yl]-N-(3-methylsulfanylphenyl)acetamide is sourced from PubChem (CID 20949947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).