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

C28H31N3O4S2 — CID 2156549

IUPAC4-(diethylsulfamoyl)-N-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]benzamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)NCCSc2c(-c3ccc(OC)cc3)[nH]c3ccccc23)cc1
InChIInChI=1S/C28H31N3O4S2/c1-4-31(5-2)37(33,34)23-16-12-21(13-17-23)28(32)29-18-19-36-27-24-8-6-7-9-25(24)30-26(27)20-10-14-22(35-3)15-11-20/h6-17,30H,4-5,18-19H2,1-3H3,(H,29,32)
InChIKeyLVYWQDSRXIQSHE-UHFFFAOYSA-N
MW537.71 g/mol
LogP5.40
Rot. Bonds11

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

4-(diethylsulfamoyl)-N-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]benzamide (PubChem CID 2156549) has the molecular formula C28H31N3O4S2 and a molecular weight of 537.71 g/mol. Its IUPAC name is 4-(diethylsulfamoyl)-N-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]benzamide.

Molecular Properties

Compound Name4-(diethylsulfamoyl)-N-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]benzamide
PubChem CID2156549
Molecular FormulaC28H31N3O4S2
Molecular Weight537.71 g/mol
Exact Mass537.18
IUPAC Name4-(diethylsulfamoyl)-N-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]benzamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)NCCSc2c(-c3ccc(OC)cc3)[nH]c3ccccc23)cc1
InChIInChI=1S/C28H31N3O4S2/c1-4-31(5-2)37(33,34)23-16-12-21(13-17-23)28(32)29-18-19-36-27-24-8-6-7-9-25(24)30-26(27)20-10-14-22(35-3)15-11-20/h6-17,30H,4-5,18-19H2,1-3H3,(H,29,32)
InChIKeyLVYWQDSRXIQSHE-UHFFFAOYSA-N
XLogP5.40
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.71
LogP ≤ 55.40
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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Related Compounds

4-butoxy-N-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]benzamide
CID 4054289
N-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]-3,4-dimethylbenzamide
CID 3564325
N-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 2156545
4-phenyl-N-[2-[(2-phenyl-1H-indol-3-yl)sulfanyl]ethyl]benzamide
CID 2156509
N-[2-[[2-(4-bromophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-4-ethoxybenzamide
CID 4277956
3-methoxy-N-[2-[[2-(4-methylphenyl)-1H-indol-3-yl]sulfanyl]ethyl]benzamide
CID 3249034
N-[2-[(2-phenyl-1H-indol-3-yl)sulfanyl]ethyl]benzamide
CID 2156506
N-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]-2-phenoxypropanamide
CID 5093280
N-[2-[[2-(4-fluorophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-4-nitrobenzamide
CID 5048644
2-(3,4-dimethoxyphenyl)-N-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]acetamide
CID 2156544
N-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]cyclohexanecarboxamide
CID 5093284
N-[2-[[2-(4-chlorophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-2,4-dimethoxybenzamide
CID 5082570

Frequently Asked Questions

What is the IUPAC name of 4-(diethylsulfamoyl)-N-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]benzamide?
The IUPAC name of 4-(diethylsulfamoyl)-N-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]benzamide (CID 2156549) is 4-(diethylsulfamoyl)-N-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]benzamide.
What is the SMILES notation for 4-(diethylsulfamoyl)-N-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]benzamide?
The canonical SMILES for 4-(diethylsulfamoyl)-N-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]benzamide is CCN(CC)S(=O)(=O)c1ccc(C(=O)NCCSc2c(-c3ccc(OC)cc3)[nH]c3ccccc23)cc1.
What is the InChIKey of 4-(diethylsulfamoyl)-N-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]benzamide?
The InChIKey is LVYWQDSRXIQSHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O4S2/c1-4-31(5-2)37(33,34)23-16-12-21(13-17-23)28(32)29-18-19-36-27-24-8-6-7-9-25(24)30-26(27)20-10-14-22(35-3)15-11-20/h6-17,30H,4-5,18-19H2,1-3H3,(H,29,32).
What are the key properties of 4-(diethylsulfamoyl)-N-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]benzamide?
4-(diethylsulfamoyl)-N-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]benzamide has a molecular weight of 537.71 g/mol, XLogP of 5.40, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diethylsulfamoyl)-N-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]benzamide is sourced from PubChem (CID 2156549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).