N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]-2-(2-ethoxyethoxy)benzamide

C26H27N3O5S2 — CID 17122995

IUPACN-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]-2-(2-ethoxyethoxy)benzamide
SMILESCCOCCOc1ccccc1C(=O)NC(=S)Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1
InChIInChI=1S/C26H27N3O5S2/c1-2-33-17-18-34-24-10-6-4-8-22(24)25(30)28-26(35)27-20-11-13-21(14-12-20)36(31,32)29-16-15-19-7-3-5-9-23(19)29/h3-14H,2,15-18H2,1H3,(H2,27,28,30,35)
InChIKeyMQTDXIQPEZADEF-UHFFFAOYSA-N
MW525.65 g/mol
LogP3.98
Rot. Bonds9

About N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]-2-(2-ethoxyethoxy)benzamide

N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]-2-(2-ethoxyethoxy)benzamide (PubChem CID 17122995) has the molecular formula C26H27N3O5S2 and a molecular weight of 525.65 g/mol. Its IUPAC name is N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]-2-(2-ethoxyethoxy)benzamide.

Molecular Properties

Compound NameN-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]-2-(2-ethoxyethoxy)benzamide
PubChem CID17122995
Molecular FormulaC26H27N3O5S2
Molecular Weight525.65 g/mol
Exact Mass525.14
IUPAC NameN-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]-2-(2-ethoxyethoxy)benzamide
SMILESCCOCCOc1ccccc1C(=O)NC(=S)Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1
InChIInChI=1S/C26H27N3O5S2/c1-2-33-17-18-34-24-10-6-4-8-22(24)25(30)28-26(35)27-20-11-13-21(14-12-20)36(31,32)29-16-15-19-7-3-5-9-23(19)29/h3-14H,2,15-18H2,1H3,(H2,27,28,30,35)
InChIKeyMQTDXIQPEZADEF-UHFFFAOYSA-N
XLogP3.98
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.65
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-butoxy-N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]benzamide
CID 4941479
2-(2-ethoxyethoxy)-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide
CID 17122956
N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]-2-fluorobenzamide
CID 4950375
2-(2-methoxyethoxy)-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]benzamide
CID 17355942
N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17355940
2-(2-ethoxyethoxy)-N-[[4-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17123092
2-(2-ethoxyethoxy)-N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 17123024
2,4-dichloro-N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]benzamide
CID 3521037
2-(2-ethoxyethoxy)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]benzamide
CID 17122736
2-(2-ethoxyethoxy)-N-[(4-nitrophenyl)carbamothioyl]benzamide
CID 17122993
2-(2-ethoxyethoxy)-N-[[4-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 26168152
5-bromo-N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17051967

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]-2-(2-ethoxyethoxy)benzamide?
The IUPAC name of N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]-2-(2-ethoxyethoxy)benzamide (CID 17122995) is N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]-2-(2-ethoxyethoxy)benzamide.
What is the SMILES notation for N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]-2-(2-ethoxyethoxy)benzamide?
The canonical SMILES for N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]-2-(2-ethoxyethoxy)benzamide is CCOCCOc1ccccc1C(=O)NC(=S)Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1.
What is the InChIKey of N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]-2-(2-ethoxyethoxy)benzamide?
The InChIKey is MQTDXIQPEZADEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O5S2/c1-2-33-17-18-34-24-10-6-4-8-22(24)25(30)28-26(35)27-20-11-13-21(14-12-20)36(31,32)29-16-15-19-7-3-5-9-23(19)29/h3-14H,2,15-18H2,1H3,(H2,27,28,30,35).
What are the key properties of N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]-2-(2-ethoxyethoxy)benzamide?
N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]-2-(2-ethoxyethoxy)benzamide has a molecular weight of 525.65 g/mol, XLogP of 3.98, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]-2-(2-ethoxyethoxy)benzamide is sourced from PubChem (CID 17122995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).