4-(dimethylsulfamoyl)-N-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]benzamide

C26H27N3O4S2 — CID 2156548

IUPAC4-(dimethylsulfamoyl)-N-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]benzamide
SMILESCOc1ccc(-c2[nH]c3ccccc3c2SCCNC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1
InChIInChI=1S/C26H27N3O4S2/c1-29(2)35(31,32)21-14-10-19(11-15-21)26(30)27-16-17-34-25-22-6-4-5-7-23(22)28-24(25)18-8-12-20(33-3)13-9-18/h4-15,28H,16-17H2,1-3H3,(H,27,30)
InChIKeyLEOOWEHCWRYKAT-UHFFFAOYSA-N
MW509.65 g/mol
LogP4.62
Rot. Bonds9

About 4-(dimethylsulfamoyl)-N-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]benzamide

4-(dimethylsulfamoyl)-N-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]benzamide (PubChem CID 2156548) has the molecular formula C26H27N3O4S2 and a molecular weight of 509.65 g/mol. Its IUPAC name is 4-(dimethylsulfamoyl)-N-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]benzamide.

Molecular Properties

Compound Name4-(dimethylsulfamoyl)-N-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]benzamide
PubChem CID2156548
Molecular FormulaC26H27N3O4S2
Molecular Weight509.65 g/mol
Exact Mass509.14
IUPAC Name4-(dimethylsulfamoyl)-N-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]benzamide
SMILESCOc1ccc(-c2[nH]c3ccccc3c2SCCNC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1
InChIInChI=1S/C26H27N3O4S2/c1-29(2)35(31,32)21-14-10-19(11-15-21)26(30)27-16-17-34-25-22-6-4-5-7-23(22)28-24(25)18-8-12-20(33-3)13-9-18/h4-15,28H,16-17H2,1-3H3,(H,27,30)
InChIKeyLEOOWEHCWRYKAT-UHFFFAOYSA-N
XLogP4.62
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.65
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(dimethylsulfamoyl)-N-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]benzamide?
The IUPAC name of 4-(dimethylsulfamoyl)-N-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]benzamide (CID 2156548) is 4-(dimethylsulfamoyl)-N-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]benzamide.
What is the SMILES notation for 4-(dimethylsulfamoyl)-N-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]benzamide?
The canonical SMILES for 4-(dimethylsulfamoyl)-N-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]benzamide is COc1ccc(-c2[nH]c3ccccc3c2SCCNC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1.
What is the InChIKey of 4-(dimethylsulfamoyl)-N-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]benzamide?
The InChIKey is LEOOWEHCWRYKAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4S2/c1-29(2)35(31,32)21-14-10-19(11-15-21)26(30)27-16-17-34-25-22-6-4-5-7-23(22)28-24(25)18-8-12-20(33-3)13-9-18/h4-15,28H,16-17H2,1-3H3,(H,27,30).
What are the key properties of 4-(dimethylsulfamoyl)-N-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]benzamide?
4-(dimethylsulfamoyl)-N-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]benzamide has a molecular weight of 509.65 g/mol, XLogP of 4.62, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylsulfamoyl)-N-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]benzamide is sourced from PubChem (CID 2156548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).