2-[(E)-[[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]benzoic acid

C24H22ClN3O5S — CID 43879462

IUPAC2-[(E)-[[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]benzoic acid
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N/N=C/c2ccccc2C(=O)O)c2ccc(Cl)cc2C)cc1
InChIInChI=1S/C24H22ClN3O5S/c1-16-7-10-20(11-8-16)34(32,33)28(22-12-9-19(25)13-17(22)2)15-23(29)27-26-14-18-5-3-4-6-21(18)24(30)31/h3-14H,15H2,1-2H3,(H,27,29)(H,30,31)/b26-14+
InChIKeyUGJBQTZGVSPEHY-VULFUBBASA-N
MW499.98 g/mol
LogP4.00
Rot. Bonds8

About 2-[(E)-[[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]benzoic acid

2-[(E)-[[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]benzoic acid (PubChem CID 43879462) has the molecular formula C24H22ClN3O5S and a molecular weight of 499.98 g/mol. Its IUPAC name is 2-[(E)-[[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]benzoic acid.

Molecular Properties

Compound Name2-[(E)-[[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]benzoic acid
PubChem CID43879462
Molecular FormulaC24H22ClN3O5S
Molecular Weight499.98 g/mol
Exact Mass499.10
IUPAC Name2-[(E)-[[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]benzoic acid
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N/N=C/c2ccccc2C(=O)O)c2ccc(Cl)cc2C)cc1
InChIInChI=1S/C24H22ClN3O5S/c1-16-7-10-20(11-8-16)34(32,33)28(22-12-9-19(25)13-17(22)2)15-23(29)27-26-14-18-5-3-4-6-21(18)24(30)31/h3-14H,15H2,1-2H3,(H,27,29)(H,30,31)/b26-14+
InChIKeyUGJBQTZGVSPEHY-VULFUBBASA-N
XLogP4.00
TPSA116.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.98
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-(2-chlorophenyl)methylideneamino]-2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 28588805
2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-(naphthalen-1-ylmethylideneamino)acetamide
CID 5008415
N-[(Z)-(2-chlorophenyl)methylideneamino]-2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetamide
CID 92644228
2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[(Z)-(2-hydroxyphenyl)methylideneamino]acetamide
CID 135916009
N-[(Z)-(2,4-dichlorophenyl)methylideneamino]-2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 28589358
2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 98059013
N-[(Z)-(2-chlorophenyl)methylideneamino]-2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 92644376
N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 98059133
2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-(2-ethylphenyl)acetamide
CID 30172363
2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]acetamide
CID 98061871
N-(4-chloro-2-methylphenyl)-2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 1337881
N-[(Z)-(2-methoxyphenyl)methylideneamino]-2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 28588796

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]benzoic acid?
The IUPAC name of 2-[(E)-[[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]benzoic acid (CID 43879462) is 2-[(E)-[[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]benzoic acid.
What is the SMILES notation for 2-[(E)-[[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]benzoic acid?
The canonical SMILES for 2-[(E)-[[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]benzoic acid is Cc1ccc(S(=O)(=O)N(CC(=O)N/N=C/c2ccccc2C(=O)O)c2ccc(Cl)cc2C)cc1.
What is the InChIKey of 2-[(E)-[[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]benzoic acid?
The InChIKey is UGJBQTZGVSPEHY-VULFUBBASA-N. The full InChI is InChI=1S/C24H22ClN3O5S/c1-16-7-10-20(11-8-16)34(32,33)28(22-12-9-19(25)13-17(22)2)15-23(29)27-26-14-18-5-3-4-6-21(18)24(30)31/h3-14H,15H2,1-2H3,(H,27,29)(H,30,31)/b26-14+.
What are the key properties of 2-[(E)-[[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]benzoic acid?
2-[(E)-[[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]benzoic acid has a molecular weight of 499.98 g/mol, XLogP of 4.00, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]benzoic acid is sourced from PubChem (CID 43879462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).