1-(4-methylphenyl)sulfonyl-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2,3-dihydroindole-5-carboxamide

C26H25N5O3S2 — CID 100765873

IUPAC1-(4-methylphenyl)sulfonyl-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2,3-dihydroindole-5-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCc3cc(C(=O)NCCSc4n[nH]c(-c5ccccc5)n4)ccc32)cc1
InChIInChI=1S/C26H25N5O3S2/c1-18-7-10-22(11-8-18)36(33,34)31-15-13-20-17-21(9-12-23(20)31)25(32)27-14-16-35-26-28-24(29-30-26)19-5-3-2-4-6-19/h2-12,17H,13-16H2,1H3,(H,27,32)(H,28,29,30)
InChIKeyAWMBEKIYJAYQHU-UHFFFAOYSA-N
MW519.65 g/mol
LogP4.05
Rot. Bonds8

About 1-(4-methylphenyl)sulfonyl-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2,3-dihydroindole-5-carboxamide

1-(4-methylphenyl)sulfonyl-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2,3-dihydroindole-5-carboxamide (PubChem CID 100765873) has the molecular formula C26H25N5O3S2 and a molecular weight of 519.65 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2,3-dihydroindole-5-carboxamide.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2,3-dihydroindole-5-carboxamide
PubChem CID100765873
Molecular FormulaC26H25N5O3S2
Molecular Weight519.65 g/mol
Exact Mass519.14
IUPAC Name1-(4-methylphenyl)sulfonyl-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2,3-dihydroindole-5-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCc3cc(C(=O)NCCSc4n[nH]c(-c5ccccc5)n4)ccc32)cc1
InChIInChI=1S/C26H25N5O3S2/c1-18-7-10-22(11-8-18)36(33,34)31-15-13-20-17-21(9-12-23(20)31)25(32)27-14-16-35-26-28-24(29-30-26)19-5-3-2-4-6-19/h2-12,17H,13-16H2,1H3,(H,27,32)(H,28,29,30)
InChIKeyAWMBEKIYJAYQHU-UHFFFAOYSA-N
XLogP4.05
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.65
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-methylsulfonyl-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2,3-dihydroindole-5-carboxamide
CID 100765088
(2R)-1-(benzenesulfonyl)-2-methyl-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2,3-dihydroindole-5-carboxamide
CID 100766764
N-[(4-methylphenyl)methyl]-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole-5-carboxamide
CID 23608841
1-methylsulfonyl-N-(2-phenylsulfanylethyl)-2,3-dihydroindole-5-carboxamide
CID 26444808
1-(4-chlorophenyl)sulfonyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-2,3-dihydroindole-5-carboxamide
CID 100765315
1-(4-chlorophenyl)sulfonyl-N-propyl-2,3-dihydroindole-5-carboxamide
CID 23608848
1-(4-chlorophenyl)sulfonyl-N-pentyl-2,3-dihydroindole-5-carboxamide
CID 23608866
N-butyl-1-(4-chlorophenyl)sulfonyl-2,3-dihydroindole-5-carboxamide
CID 23608850
1-(4-methoxyphenyl)sulfonyl-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperidine-3-carboxamide
CID 133159576
1-(benzenesulfonyl)-N-[2-(cyclohexen-1-yl)ethyl]-2,3-dihydroindole-5-carboxamide
CID 23608824
2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylphenyl)ethanone
CID 7897833
2-[2-[(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]ethylsulfanyl]acetic acid
CID 119242130

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2,3-dihydroindole-5-carboxamide?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2,3-dihydroindole-5-carboxamide (CID 100765873) is 1-(4-methylphenyl)sulfonyl-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2,3-dihydroindole-5-carboxamide.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2,3-dihydroindole-5-carboxamide?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2,3-dihydroindole-5-carboxamide is Cc1ccc(S(=O)(=O)N2CCc3cc(C(=O)NCCSc4n[nH]c(-c5ccccc5)n4)ccc32)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2,3-dihydroindole-5-carboxamide?
The InChIKey is AWMBEKIYJAYQHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O3S2/c1-18-7-10-22(11-8-18)36(33,34)31-15-13-20-17-21(9-12-23(20)31)25(32)27-14-16-35-26-28-24(29-30-26)19-5-3-2-4-6-19/h2-12,17H,13-16H2,1H3,(H,27,32)(H,28,29,30).
What are the key properties of 1-(4-methylphenyl)sulfonyl-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2,3-dihydroindole-5-carboxamide?
1-(4-methylphenyl)sulfonyl-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2,3-dihydroindole-5-carboxamide has a molecular weight of 519.65 g/mol, XLogP of 4.05, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2,3-dihydroindole-5-carboxamide is sourced from PubChem (CID 100765873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).