N-[(E)-(7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide

C21H24N4O4S — CID 155567229

IUPACN-[(E)-(7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
SMILESCN1CCN(S(=O)(=O)c2cccc(C(=O)N/N=C3\CCc4cccc(O)c43)c2)CC1
InChIInChI=1S/C21H24N4O4S/c1-24-10-12-25(13-11-24)30(28,29)17-6-2-5-16(14-17)21(27)23-22-18-9-8-15-4-3-7-19(26)20(15)18/h2-7,14,26H,8-13H2,1H3,(H,23,27)/b22-18+
InChIKeyYAUZEVNDGXXXQG-RELWKKBWSA-N
MW428.51 g/mol
LogP1.41
Rot. Bonds4

About N-[(E)-(7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide

N-[(E)-(7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide (PubChem CID 155567229) has the molecular formula C21H24N4O4S and a molecular weight of 428.51 g/mol. Its IUPAC name is N-[(E)-(7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound NameN-[(E)-(7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
PubChem CID155567229
Molecular FormulaC21H24N4O4S
Molecular Weight428.51 g/mol
Exact Mass428.15
IUPAC NameN-[(E)-(7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
SMILESCN1CCN(S(=O)(=O)c2cccc(C(=O)N/N=C3\CCc4cccc(O)c43)c2)CC1
InChIInChI=1S/C21H24N4O4S/c1-24-10-12-25(13-11-24)30(28,29)17-6-2-5-16(14-17)21(27)23-22-18-9-8-15-4-3-7-19(26)20(15)18/h2-7,14,26H,8-13H2,1H3,(H,23,27)/b22-18+
InChIKeyYAUZEVNDGXXXQG-RELWKKBWSA-N
XLogP1.41
TPSA102.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 51.41
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

Seclidemstat
CID 135565033
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
Lsd1-IN-29
CID 136240105
N-[(E)-(7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-morpholin-4-ylsulfonylbenzamide
CID 155512249
N-[(E)-(7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]benzamide
CID 155543573
N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]benzamide
CID 155553274
N-[(E)-1-(5-fluoro-2-hydroxyphenyl)ethylideneamino]-3-morpholin-4-ylsulfonylbenzamide
CID 145965466
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
3-(cyclopentylsulfamoyl)-N-[(E)-(7-hydroxy-2,3-dihydroinden-1-ylidene)amino]benzamide
CID 155527134
N-[(E)-1-(3-hydroxyphenyl)ethylideneamino]-3-morpholin-4-ylsulfonylbenzamide
CID 145975766

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide?
The IUPAC name of N-[(E)-(7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide (CID 155567229) is N-[(E)-(7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide.
What is the SMILES notation for N-[(E)-(7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide?
The canonical SMILES for N-[(E)-(7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide is CN1CCN(S(=O)(=O)c2cccc(C(=O)N/N=C3\CCc4cccc(O)c43)c2)CC1.
What is the InChIKey of N-[(E)-(7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide?
The InChIKey is YAUZEVNDGXXXQG-RELWKKBWSA-N. The full InChI is InChI=1S/C21H24N4O4S/c1-24-10-12-25(13-11-24)30(28,29)17-6-2-5-16(14-17)21(27)23-22-18-9-8-15-4-3-7-19(26)20(15)18/h2-7,14,26H,8-13H2,1H3,(H,23,27)/b22-18+.
What are the key properties of N-[(E)-(7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide?
N-[(E)-(7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide has a molecular weight of 428.51 g/mol, XLogP of 1.41, 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-(4-methylpiperazin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 155567229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).