N-[(E)-(7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-morpholin-4-ylsulfonylbenzamide

C20H21N3O5S — CID 155512249

IUPACN-[(E)-(7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-morpholin-4-ylsulfonylbenzamide
SMILESO=C(N/N=C1\CCc2cccc(O)c21)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C20H21N3O5S/c24-18-6-2-3-14-7-8-17(19(14)18)21-22-20(25)15-4-1-5-16(13-15)29(26,27)23-9-11-28-12-10-23/h1-6,13,24H,7-12H2,(H,22,25)/b21-17+
InChIKeyOTQLYBSWWQKYDQ-HEHNFIMWSA-N
MW415.47 g/mol
LogP1.49
Rot. Bonds4

About N-[(E)-(7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-morpholin-4-ylsulfonylbenzamide

N-[(E)-(7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-morpholin-4-ylsulfonylbenzamide (PubChem CID 155512249) has the molecular formula C20H21N3O5S and a molecular weight of 415.47 g/mol. Its IUPAC name is N-[(E)-(7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-morpholin-4-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[(E)-(7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-morpholin-4-ylsulfonylbenzamide
PubChem CID155512249
Molecular FormulaC20H21N3O5S
Molecular Weight415.47 g/mol
Exact Mass415.12
IUPAC NameN-[(E)-(7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-morpholin-4-ylsulfonylbenzamide
SMILESO=C(N/N=C1\CCc2cccc(O)c21)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C20H21N3O5S/c24-18-6-2-3-14-7-8-17(19(14)18)21-22-20(25)15-4-1-5-16(13-15)29(26,27)23-9-11-28-12-10-23/h1-6,13,24H,7-12H2,(H,22,25)/b21-17+
InChIKeyOTQLYBSWWQKYDQ-HEHNFIMWSA-N
XLogP1.49
TPSA108.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-N'-(1-(5-chloro-2-hydroxyphenyl)ethylidene)-3-(morpholinosulfonyl)benzohydrazide
CID 135743577
(E)-N'-(1-(5-chloro-2-hydroxyphenyl)propylidene)-3-(morpholinosulfonyl)benzohydrazide
CID 136249363
N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 137060470
N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-morpholin-4-ylsulfonylbenzamide
CID 137060471
N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-3-morpholin-4-ylsulfonylbenzamide
CID 135675886
Lsd1-IN-29
CID 136240105
N-[(E)-(7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]benzamide
CID 155543573
N-[(E)-(7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 155567229
N-[(E)-1-(5-fluoro-2-hydroxyphenyl)ethylideneamino]-3-morpholin-4-ylsulfonylbenzamide
CID 145965466
N-[(E)-1-(5-bromo-2-hydroxyphenyl)ethylideneamino]-3-morpholin-4-ylsulfonylbenzamide
CID 145967565
N-[(E)-1-(2,5-dihydroxyphenyl)ethylideneamino]-3-morpholin-4-ylsulfonylbenzamide
CID 145968224
3-(diethylsulfamoyl)-N-[(E)-(7-hydroxy-2,3-dihydroinden-1-ylidene)amino]benzamide
CID 155553511

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-morpholin-4-ylsulfonylbenzamide?
The IUPAC name of N-[(E)-(7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-morpholin-4-ylsulfonylbenzamide (CID 155512249) is N-[(E)-(7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-morpholin-4-ylsulfonylbenzamide.
What is the SMILES notation for N-[(E)-(7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-morpholin-4-ylsulfonylbenzamide?
The canonical SMILES for N-[(E)-(7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-morpholin-4-ylsulfonylbenzamide is O=C(N/N=C1\CCc2cccc(O)c21)c1cccc(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of N-[(E)-(7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-morpholin-4-ylsulfonylbenzamide?
The InChIKey is OTQLYBSWWQKYDQ-HEHNFIMWSA-N. The full InChI is InChI=1S/C20H21N3O5S/c24-18-6-2-3-14-7-8-17(19(14)18)21-22-20(25)15-4-1-5-16(13-15)29(26,27)23-9-11-28-12-10-23/h1-6,13,24H,7-12H2,(H,22,25)/b21-17+.
What are the key properties of N-[(E)-(7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-morpholin-4-ylsulfonylbenzamide?
N-[(E)-(7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-morpholin-4-ylsulfonylbenzamide has a molecular weight of 415.47 g/mol, XLogP of 1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-morpholin-4-ylsulfonylbenzamide is sourced from PubChem (CID 155512249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).