N-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide;methanesulfonic acid

C21H27ClN4O7S2 — CID 135565032

IUPACN-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide;methanesulfonic acid
SMILESC/C(=N\NC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1)c1cc(Cl)ccc1O.CS(=O)(=O)O
InChIInChI=1S/C20H23ClN4O4S.CH4O3S/c1-14(18-13-16(21)6-7-19(18)26)22-23-20(27)15-4-3-5-17(12-15)30(28,29)25-10-8-24(2)9-11-25;1-5(2,3)4/h3-7,12-13,26H,8-11H2,1-2H3,(H,23,27);1H3,(H,2,3,4)/b22-14+;
InChIKeyJIPBQMGGMHCGBW-CWUUNJJBSA-N
MW547.06 g/mol
LogP1.64
Rot. Bonds5

About N-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide;methanesulfonic acid

N-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide;methanesulfonic acid (PubChem CID 135565032) has the molecular formula C21H27ClN4O7S2 and a molecular weight of 547.06 g/mol. Its IUPAC name is N-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide;methanesulfonic acid.

Molecular Properties

Compound NameN-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide;methanesulfonic acid
PubChem CID135565032
Molecular FormulaC21H27ClN4O7S2
Molecular Weight547.06 g/mol
Exact Mass546.10
IUPAC NameN-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide;methanesulfonic acid
SMILESC/C(=N\NC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1)c1cc(Cl)ccc1O.CS(=O)(=O)O
InChIInChI=1S/C20H23ClN4O4S.CH4O3S/c1-14(18-13-16(21)6-7-19(18)26)22-23-20(27)15-4-3-5-17(12-15)30(28,29)25-10-8-24(2)9-11-25;1-5(2,3)4/h3-7,12-13,26H,8-11H2,1-2H3,(H,23,27);1H3,(H,2,3,4)/b22-14+;
InChIKeyJIPBQMGGMHCGBW-CWUUNJJBSA-N
XLogP1.64
TPSA156.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.06
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

Seclidemstat
CID 135565033
(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
(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'-(5-chloro-2-hydroxybenzylidene)-4-(1-piperidinylsulfonyl)benzohydrazide
CID 135425022
Lsd1-IN-29
CID 136240105
N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-3-morpholin-4-ylsulfonylbenzamide
CID 145967223
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-chloro-2-hydroxyphenyl)ethylideneamino]-3-(dimethylsulfamoyl)benzamide
CID 135576187
N-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-3-methylsulfonylbenzamide
CID 136491218

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide;methanesulfonic acid?
The IUPAC name of N-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide;methanesulfonic acid (CID 135565032) is N-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide;methanesulfonic acid.
What is the SMILES notation for N-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide;methanesulfonic acid?
The canonical SMILES for N-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide;methanesulfonic acid is C/C(=N\NC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1)c1cc(Cl)ccc1O.CS(=O)(=O)O.
What is the InChIKey of N-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide;methanesulfonic acid?
The InChIKey is JIPBQMGGMHCGBW-CWUUNJJBSA-N. The full InChI is InChI=1S/C20H23ClN4O4S.CH4O3S/c1-14(18-13-16(21)6-7-19(18)26)22-23-20(27)15-4-3-5-17(12-15)30(28,29)25-10-8-24(2)9-11-25;1-5(2,3)4/h3-7,12-13,26H,8-11H2,1-2H3,(H,23,27);1H3,(H,2,3,4)/b22-14+;.
What are the key properties of N-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide;methanesulfonic acid?
N-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide;methanesulfonic acid has a molecular weight of 547.06 g/mol, XLogP of 1.64, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide;methanesulfonic acid is sourced from PubChem (CID 135565032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).