N-[1-[(4-chlorophenyl)methyl]-2-hydroxy-5-morpholin-4-ylsulfonylindol-3-yl]imino-2-(2-fluorophenyl)ethanethioamide

C27H24ClFN4O4S2 — CID 135442890

IUPACN-[1-[(4-chlorophenyl)methyl]-2-hydroxy-5-morpholin-4-ylsulfonylindol-3-yl]imino-2-(2-fluorophenyl)ethanethioamide
SMILESO=S(=O)(c1ccc2c(c1)c(/N=N/C(=S)Cc1ccccc1F)c(O)n2Cc1ccc(Cl)cc1)N1CCOCC1
InChIInChI=1S/C27H24ClFN4O4S2/c28-20-7-5-18(6-8-20)17-33-24-10-9-21(39(35,36)32-11-13-37-14-12-32)16-22(24)26(27(33)34)31-30-25(38)15-19-3-1-2-4-23(19)29/h1-10,16,34H,11-15,17H2/b31-30+
InChIKeyWLMDBSZHWSATLX-NVQSTNCTSA-N
MW587.10 g/mol
LogP5.86
Rot. Bonds7

About N-[1-[(4-chlorophenyl)methyl]-2-hydroxy-5-morpholin-4-ylsulfonylindol-3-yl]imino-2-(2-fluorophenyl)ethanethioamide

N-[1-[(4-chlorophenyl)methyl]-2-hydroxy-5-morpholin-4-ylsulfonylindol-3-yl]imino-2-(2-fluorophenyl)ethanethioamide (PubChem CID 135442890) has the molecular formula C27H24ClFN4O4S2 and a molecular weight of 587.10 g/mol. Its IUPAC name is N-[1-[(4-chlorophenyl)methyl]-2-hydroxy-5-morpholin-4-ylsulfonylindol-3-yl]imino-2-(2-fluorophenyl)ethanethioamide.

Molecular Properties

Compound NameN-[1-[(4-chlorophenyl)methyl]-2-hydroxy-5-morpholin-4-ylsulfonylindol-3-yl]imino-2-(2-fluorophenyl)ethanethioamide
PubChem CID135442890
Molecular FormulaC27H24ClFN4O4S2
Molecular Weight587.10 g/mol
Exact Mass586.09
IUPAC NameN-[1-[(4-chlorophenyl)methyl]-2-hydroxy-5-morpholin-4-ylsulfonylindol-3-yl]imino-2-(2-fluorophenyl)ethanethioamide
SMILESO=S(=O)(c1ccc2c(c1)c(/N=N/C(=S)Cc1ccccc1F)c(O)n2Cc1ccc(Cl)cc1)N1CCOCC1
InChIInChI=1S/C27H24ClFN4O4S2/c28-20-7-5-18(6-8-20)17-33-24-10-9-21(39(35,36)32-11-13-37-14-12-32)16-22(24)26(27(33)34)31-30-25(38)15-19-3-1-2-4-23(19)29/h1-10,16,34H,11-15,17H2/b31-30+
InChIKeyWLMDBSZHWSATLX-NVQSTNCTSA-N
XLogP5.86
TPSA96.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.10
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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N-(2-hydroxy-1-methylindol-3-yl)imino-3-(4-morpholin-4-ylsulfonylphenyl)propanamide
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Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-chlorophenyl)methyl]-2-hydroxy-5-morpholin-4-ylsulfonylindol-3-yl]imino-2-(2-fluorophenyl)ethanethioamide?
The IUPAC name of N-[1-[(4-chlorophenyl)methyl]-2-hydroxy-5-morpholin-4-ylsulfonylindol-3-yl]imino-2-(2-fluorophenyl)ethanethioamide (CID 135442890) is N-[1-[(4-chlorophenyl)methyl]-2-hydroxy-5-morpholin-4-ylsulfonylindol-3-yl]imino-2-(2-fluorophenyl)ethanethioamide.
What is the SMILES notation for N-[1-[(4-chlorophenyl)methyl]-2-hydroxy-5-morpholin-4-ylsulfonylindol-3-yl]imino-2-(2-fluorophenyl)ethanethioamide?
The canonical SMILES for N-[1-[(4-chlorophenyl)methyl]-2-hydroxy-5-morpholin-4-ylsulfonylindol-3-yl]imino-2-(2-fluorophenyl)ethanethioamide is O=S(=O)(c1ccc2c(c1)c(/N=N/C(=S)Cc1ccccc1F)c(O)n2Cc1ccc(Cl)cc1)N1CCOCC1.
What is the InChIKey of N-[1-[(4-chlorophenyl)methyl]-2-hydroxy-5-morpholin-4-ylsulfonylindol-3-yl]imino-2-(2-fluorophenyl)ethanethioamide?
The InChIKey is WLMDBSZHWSATLX-NVQSTNCTSA-N. The full InChI is InChI=1S/C27H24ClFN4O4S2/c28-20-7-5-18(6-8-20)17-33-24-10-9-21(39(35,36)32-11-13-37-14-12-32)16-22(24)26(27(33)34)31-30-25(38)15-19-3-1-2-4-23(19)29/h1-10,16,34H,11-15,17H2/b31-30+.
What are the key properties of N-[1-[(4-chlorophenyl)methyl]-2-hydroxy-5-morpholin-4-ylsulfonylindol-3-yl]imino-2-(2-fluorophenyl)ethanethioamide?
N-[1-[(4-chlorophenyl)methyl]-2-hydroxy-5-morpholin-4-ylsulfonylindol-3-yl]imino-2-(2-fluorophenyl)ethanethioamide has a molecular weight of 587.10 g/mol, XLogP of 5.86, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-chlorophenyl)methyl]-2-hydroxy-5-morpholin-4-ylsulfonylindol-3-yl]imino-2-(2-fluorophenyl)ethanethioamide is sourced from PubChem (CID 135442890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).