N-[(E)-(7-chloro-5-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide

C21H23ClN4O4S — CID 137060490

IUPACN-[(E)-(7-chloro-5-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
SMILESCN1CCN(S(=O)(=O)c2cccc(C(=O)N/N=C3\CCc4cc(O)cc(Cl)c43)c2)CC1
InChIInChI=1S/C21H23ClN4O4S/c1-25-7-9-26(10-8-25)31(29,30)17-4-2-3-15(12-17)21(28)24-23-19-6-5-14-11-16(27)13-18(22)20(14)19/h2-4,11-13,27H,5-10H2,1H3,(H,24,28)/b23-19+
InChIKeyVZKXHPUWMOKTCB-FCDQGJHFSA-N
MW462.96 g/mol
LogP2.06
Rot. Bonds4

About N-[(E)-(7-chloro-5-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide

N-[(E)-(7-chloro-5-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide (PubChem CID 137060490) has the molecular formula C21H23ClN4O4S and a molecular weight of 462.96 g/mol. Its IUPAC name is N-[(E)-(7-chloro-5-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound NameN-[(E)-(7-chloro-5-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
PubChem CID137060490
Molecular FormulaC21H23ClN4O4S
Molecular Weight462.96 g/mol
Exact Mass462.11
IUPAC NameN-[(E)-(7-chloro-5-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
SMILESCN1CCN(S(=O)(=O)c2cccc(C(=O)N/N=C3\CCc4cc(O)cc(Cl)c43)c2)CC1
InChIInChI=1S/C21H23ClN4O4S/c1-25-7-9-26(10-8-25)31(29,30)17-4-2-3-15(12-17)21(28)24-23-19-6-5-14-11-16(27)13-18(22)20(14)19/h2-4,11-13,27H,5-10H2,1H3,(H,24,28)/b23-19+
InChIKeyVZKXHPUWMOKTCB-FCDQGJHFSA-N
XLogP2.06
TPSA102.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.96
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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

N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-morpholin-4-ylsulfonylbenzamide
CID 137060471
N-[1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 137129713
N-(3-chloro-2-fluorophenyl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 31507527
N-(3-acetylphenyl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 30795599
N-[(Z)-(4-chloro-7-hydroxy-6-methyl-2,3-dihydroinden-1-ylidene)amino]-3-(4-methylpiperazin-1-yl)benzamide
CID 137060505
3-(azepan-1-ylsulfonyl)-N-(4-methylpiperazin-1-yl)benzamide chloride
CID 53351285
N-(cyclopentylideneamino)-3-morpholin-4-ylsulfonylbenzamide
CID 9061071
3-(4-methylpiperazin-1-yl)sulfonyl-N-[(1R)-1-phenylethyl]benzamide
CID 51555310
N-[(2-pentylcyclopent-2-en-1-ylidene)amino]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 3552045
N-[2-(4-methylpiperazin-1-yl)phenyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 55359411
N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 135775289
N-[1-(1-adamantyl)ethyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 42989962

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(7-chloro-5-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide?
The IUPAC name of N-[(E)-(7-chloro-5-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide (CID 137060490) is N-[(E)-(7-chloro-5-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide.
What is the SMILES notation for N-[(E)-(7-chloro-5-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide?
The canonical SMILES for N-[(E)-(7-chloro-5-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide is CN1CCN(S(=O)(=O)c2cccc(C(=O)N/N=C3\CCc4cc(O)cc(Cl)c43)c2)CC1.
What is the InChIKey of N-[(E)-(7-chloro-5-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide?
The InChIKey is VZKXHPUWMOKTCB-FCDQGJHFSA-N. The full InChI is InChI=1S/C21H23ClN4O4S/c1-25-7-9-26(10-8-25)31(29,30)17-4-2-3-15(12-17)21(28)24-23-19-6-5-14-11-16(27)13-18(22)20(14)19/h2-4,11-13,27H,5-10H2,1H3,(H,24,28)/b23-19+.
What are the key properties of N-[(E)-(7-chloro-5-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide?
N-[(E)-(7-chloro-5-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide has a molecular weight of 462.96 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(7-chloro-5-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 137060490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).