N-[3-(2,3-dihydroindol-1-yl)propyl]-2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide

C28H33N3O4S2 — CID 43896749

IUPACN-[3-(2,3-dihydroindol-1-yl)propyl]-2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
SMILESCCOc1ccc(N(CC(=O)NCCCN2CCc3ccccc32)S(=O)(=O)c2ccc(SC)cc2)cc1
InChIInChI=1S/C28H33N3O4S2/c1-3-35-24-11-9-23(10-12-24)31(37(33,34)26-15-13-25(36-2)14-16-26)21-28(32)29-18-6-19-30-20-17-22-7-4-5-8-27(22)30/h4-5,7-16H,3,6,17-21H2,1-2H3,(H,29,32)
InChIKeyGZWSPVYVSXWTJJ-UHFFFAOYSA-N
MW539.72 g/mol
LogP4.57
Rot. Bonds12

About N-[3-(2,3-dihydroindol-1-yl)propyl]-2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide

N-[3-(2,3-dihydroindol-1-yl)propyl]-2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide (PubChem CID 43896749) has the molecular formula C28H33N3O4S2 and a molecular weight of 539.72 g/mol. Its IUPAC name is N-[3-(2,3-dihydroindol-1-yl)propyl]-2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[3-(2,3-dihydroindol-1-yl)propyl]-2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
PubChem CID43896749
Molecular FormulaC28H33N3O4S2
Molecular Weight539.72 g/mol
Exact Mass539.19
IUPAC NameN-[3-(2,3-dihydroindol-1-yl)propyl]-2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
SMILESCCOc1ccc(N(CC(=O)NCCCN2CCc3ccccc32)S(=O)(=O)c2ccc(SC)cc2)cc1
InChIInChI=1S/C28H33N3O4S2/c1-3-35-24-11-9-23(10-12-24)31(37(33,34)26-15-13-25(36-2)14-16-26)21-28(32)29-18-6-19-30-20-17-22-7-4-5-8-27(22)30/h4-5,7-16H,3,6,17-21H2,1-2H3,(H,29,32)
InChIKeyGZWSPVYVSXWTJJ-UHFFFAOYSA-N
XLogP4.57
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.72
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[3-(furan-2-yl)propyl]acetamide
CID 53279122
N-[3-(2,3-dihydroindol-1-yl)propyl]-2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 30215480
N-(3-cyclohexyloxypropyl)-2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 30227803
N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 43896767
2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 3584895
N-(4-ethoxyphenyl)-N-(2-hydrazinyl-2-oxoethyl)-4-methylsulfanylbenzenesulfonamide
CID 53278646
2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[3-(2,3-dihydroindol-1-yl)propyl]acetamide
CID 30217141
2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[3-(furan-2-ylmethylsulfanyl)propyl]acetamide
CID 43896762
2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-pentylacetamide
CID 21372135
2-(4-tert-butyl-N-methylsulfonylanilino)-N-[3-(2,3-dihydroindol-1-yl)propyl]acetamide
CID 30253872
N-[3-(2,3-dihydroindol-1-yl)propyl]-2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 30212131
2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]acetamide
CID 99940002

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,3-dihydroindol-1-yl)propyl]-2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide?
The IUPAC name of N-[3-(2,3-dihydroindol-1-yl)propyl]-2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide (CID 43896749) is N-[3-(2,3-dihydroindol-1-yl)propyl]-2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide.
What is the SMILES notation for N-[3-(2,3-dihydroindol-1-yl)propyl]-2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide?
The canonical SMILES for N-[3-(2,3-dihydroindol-1-yl)propyl]-2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide is CCOc1ccc(N(CC(=O)NCCCN2CCc3ccccc32)S(=O)(=O)c2ccc(SC)cc2)cc1.
What is the InChIKey of N-[3-(2,3-dihydroindol-1-yl)propyl]-2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide?
The InChIKey is GZWSPVYVSXWTJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O4S2/c1-3-35-24-11-9-23(10-12-24)31(37(33,34)26-15-13-25(36-2)14-16-26)21-28(32)29-18-6-19-30-20-17-22-7-4-5-8-27(22)30/h4-5,7-16H,3,6,17-21H2,1-2H3,(H,29,32).
What are the key properties of N-[3-(2,3-dihydroindol-1-yl)propyl]-2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide?
N-[3-(2,3-dihydroindol-1-yl)propyl]-2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide has a molecular weight of 539.72 g/mol, XLogP of 4.57, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,3-dihydroindol-1-yl)propyl]-2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 43896749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).