N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]benzamide

C22H25ClN4O4S — CID 155553274

IUPACN-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]benzamide
SMILESCN1CCCN(S(=O)(=O)c2cccc(C(=O)N/N=C3\CCc4c(Cl)ccc(O)c43)c2)CC1
InChIInChI=1S/C22H25ClN4O4S/c1-26-10-3-11-27(13-12-26)32(30,31)16-5-2-4-15(14-16)22(29)25-24-19-8-6-17-18(23)7-9-20(28)21(17)19/h2,4-5,7,9,14,28H,3,6,8,10-13H2,1H3,(H,25,29)/b24-19+
InChIKeyHTARSGISIUYAJI-LYBHJNIJSA-N
MW476.99 g/mol
LogP2.45
Rot. Bonds4

About N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]benzamide

N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]benzamide (PubChem CID 155553274) has the molecular formula C22H25ClN4O4S and a molecular weight of 476.99 g/mol. Its IUPAC name is N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]benzamide.

Molecular Properties

Compound NameN-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]benzamide
PubChem CID155553274
Molecular FormulaC22H25ClN4O4S
Molecular Weight476.99 g/mol
Exact Mass476.13
IUPAC NameN-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]benzamide
SMILESCN1CCCN(S(=O)(=O)c2cccc(C(=O)N/N=C3\CCc4c(Cl)ccc(O)c43)c2)CC1
InChIInChI=1S/C22H25ClN4O4S/c1-26-10-3-11-27(13-12-26)32(30,31)16-5-2-4-15(14-16)22(29)25-24-19-8-6-17-18(23)7-9-20(28)21(17)19/h2,4-5,7,9,14,28H,3,6,8,10-13H2,1H3,(H,25,29)/b24-19+
InChIKeyHTARSGISIUYAJI-LYBHJNIJSA-N
XLogP2.45
TPSA102.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.99
LogP ≤ 52.45
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
(E)-3-(2-(1-(5-chloro-2-hydroxyphenyl)ethylidene)hydrazinecarbonyl)-N,N-dimethylbenzenesulfonamide
CID 136264445
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)-(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-chloro-2-hydroxyphenyl)ethylideneamino]-3-(dimethylsulfamoyl)benzamide
CID 135576187
Seclidemstat mesylate
CID 135565032
3-(diethylsulfamoyl)-N-[(E)-(7-hydroxy-2,3-dihydroinden-1-ylidene)amino]benzamide
CID 155553511
N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-(cyclohexylsulfamoyl)benzamide
CID 155512564
N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-(methylsulfamoyl)benzamide
CID 155514054
4-(diethylsulfamoyl)-N-[(E)-(7-hydroxy-2,3-dihydroinden-1-ylidene)amino]benzamide
CID 155520222

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]benzamide?
The IUPAC name of N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]benzamide (CID 155553274) is N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]benzamide.
What is the SMILES notation for N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]benzamide?
The canonical SMILES for N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]benzamide is CN1CCCN(S(=O)(=O)c2cccc(C(=O)N/N=C3\CCc4c(Cl)ccc(O)c43)c2)CC1.
What is the InChIKey of N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]benzamide?
The InChIKey is HTARSGISIUYAJI-LYBHJNIJSA-N. The full InChI is InChI=1S/C22H25ClN4O4S/c1-26-10-3-11-27(13-12-26)32(30,31)16-5-2-4-15(14-16)22(29)25-24-19-8-6-17-18(23)7-9-20(28)21(17)19/h2,4-5,7,9,14,28H,3,6,8,10-13H2,1H3,(H,25,29)/b24-19+.
What are the key properties of N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]benzamide?
N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]benzamide has a molecular weight of 476.99 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]benzamide is sourced from PubChem (CID 155553274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).