6-(2-aminophenyl)sulfanyl-5-chloro-4,7-bis(2-ethoxyethoxy)-3-iminoisoindol-1-amine

C22H27ClN4O4S — CID 18699115

IUPAC6-(2-aminophenyl)sulfanyl-5-chloro-4,7-bis(2-ethoxyethoxy)-3-iminoisoindol-1-amine
SMILES[H]/N=C1\N=C(N)c2c(OCCOCC)c(Sc3ccccc3N)c(Cl)c(OCCOCC)c21
InChIInChI=1S/C22H27ClN4O4S/c1-3-28-9-11-30-18-15-16(22(26)27-21(15)25)19(31-12-10-29-4-2)20(17(18)23)32-14-8-6-5-7-13(14)24/h5-8H,3-4,9-12,24H2,1-2H3,(H3,25,26,27)
InChIKeyHACVQTZBHKOSRK-UHFFFAOYSA-N
MW479.00 g/mol
LogP3.95
Rot. Bonds12

About 6-(2-aminophenyl)sulfanyl-5-chloro-4,7-bis(2-ethoxyethoxy)-3-iminoisoindol-1-amine

6-(2-aminophenyl)sulfanyl-5-chloro-4,7-bis(2-ethoxyethoxy)-3-iminoisoindol-1-amine (PubChem CID 18699115) has the molecular formula C22H27ClN4O4S and a molecular weight of 479.00 g/mol. Its IUPAC name is 6-(2-aminophenyl)sulfanyl-5-chloro-4,7-bis(2-ethoxyethoxy)-3-iminoisoindol-1-amine.

Molecular Properties

Compound Name6-(2-aminophenyl)sulfanyl-5-chloro-4,7-bis(2-ethoxyethoxy)-3-iminoisoindol-1-amine
PubChem CID18699115
Molecular FormulaC22H27ClN4O4S
Molecular Weight479.00 g/mol
Exact Mass478.14
IUPAC Name6-(2-aminophenyl)sulfanyl-5-chloro-4,7-bis(2-ethoxyethoxy)-3-iminoisoindol-1-amine
SMILES[H]/N=C1\N=C(N)c2c(OCCOCC)c(Sc3ccccc3N)c(Cl)c(OCCOCC)c21
InChIInChI=1S/C22H27ClN4O4S/c1-3-28-9-11-30-18-15-16(22(26)27-21(15)25)19(31-12-10-29-4-2)20(17(18)23)32-14-8-6-5-7-13(14)24/h5-8H,3-4,9-12,24H2,1-2H3,(H3,25,26,27)
InChIKeyHACVQTZBHKOSRK-UHFFFAOYSA-N
XLogP3.95
TPSA125.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.00
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

6-(2-Aminophenyl)sulfanyl-5-fluoro-3-imino-4,7-dipentoxyisoindol-1-amine
CID 18699055
6-(2-Aminophenyl)sulfanyl-5-fluoro-3-imino-4,7-bis(5-methylhexoxy)isoindol-1-amine
CID 18699063
6-(2-Aminophenyl)sulfanyl-4,7-didecoxy-5-fluoro-3-iminoisoindol-1-amine
CID 18699072
6-(2-Aminophenyl)sulfanyl-5-fluoro-3-imino-4,7-dioctoxyisoindol-1-amine
CID 18699083
6-(2-Aminophenyl)sulfanyl-5-fluoro-3-imino-4,7-bis(4-methylpentoxy)isoindol-1-amine
CID 18699097
6-(2-Aminophenyl)sulfanyl-5-fluoro-4,7-dihexoxy-3-iminoisoindol-1-amine
CID 18699099
6-(2-Aminophenyl)sulfanyl-5-fluoro-3-imino-4,7-bis(3-methylbutoxy)isoindol-1-amine
CID 18699111
6-(2-Aminophenyl)sulfanyl-4,7-bis(4-ethoxybutoxy)-5-fluoro-3-iminoisoindol-1-amine
CID 18699120
6-(2-Aminophenyl)sulfanyl-4,7-diethoxy-5-fluoro-3-iminoisoindol-1-amine
CID 18699139
6-(2-Aminophenyl)sulfanyl-4,7-di(butan-2-yloxy)-5-fluoro-3-iminoisoindol-1-amine
CID 18699141
4-(2-Aminophenylthio)-5-chloro-3,6-diisopentoxyphthalonitrile
CID 11004994
6-(2-Aminophenyl)sulfanyl-4,7-dibutoxy-5-chloro-3-iminoisoindol-1-amine
CID 18699052

Frequently Asked Questions

What is the IUPAC name of 6-(2-aminophenyl)sulfanyl-5-chloro-4,7-bis(2-ethoxyethoxy)-3-iminoisoindol-1-amine?
The IUPAC name of 6-(2-aminophenyl)sulfanyl-5-chloro-4,7-bis(2-ethoxyethoxy)-3-iminoisoindol-1-amine (CID 18699115) is 6-(2-aminophenyl)sulfanyl-5-chloro-4,7-bis(2-ethoxyethoxy)-3-iminoisoindol-1-amine.
What is the SMILES notation for 6-(2-aminophenyl)sulfanyl-5-chloro-4,7-bis(2-ethoxyethoxy)-3-iminoisoindol-1-amine?
The canonical SMILES for 6-(2-aminophenyl)sulfanyl-5-chloro-4,7-bis(2-ethoxyethoxy)-3-iminoisoindol-1-amine is [H]/N=C1\N=C(N)c2c(OCCOCC)c(Sc3ccccc3N)c(Cl)c(OCCOCC)c21.
What is the InChIKey of 6-(2-aminophenyl)sulfanyl-5-chloro-4,7-bis(2-ethoxyethoxy)-3-iminoisoindol-1-amine?
The InChIKey is HACVQTZBHKOSRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O4S/c1-3-28-9-11-30-18-15-16(22(26)27-21(15)25)19(31-12-10-29-4-2)20(17(18)23)32-14-8-6-5-7-13(14)24/h5-8H,3-4,9-12,24H2,1-2H3,(H3,25,26,27).
What are the key properties of 6-(2-aminophenyl)sulfanyl-5-chloro-4,7-bis(2-ethoxyethoxy)-3-iminoisoindol-1-amine?
6-(2-aminophenyl)sulfanyl-5-chloro-4,7-bis(2-ethoxyethoxy)-3-iminoisoindol-1-amine has a molecular weight of 479.00 g/mol, XLogP of 3.95, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-aminophenyl)sulfanyl-5-chloro-4,7-bis(2-ethoxyethoxy)-3-iminoisoindol-1-amine is sourced from PubChem (CID 18699115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).