N-(anthracen-9-ylmethylideneamino)-2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide

C31H26ClN3O4S — CID 3610498

IUPACN-(anthracen-9-ylmethylideneamino)-2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
SMILESCOc1ccc(N(CC(=O)NN=Cc2c3ccccc3cc3ccccc23)S(=O)(=O)c2ccc(C)cc2)cc1Cl
InChIInChI=1S/C31H26ClN3O4S/c1-21-11-14-25(15-12-21)40(37,38)35(24-13-16-30(39-2)29(32)18-24)20-31(36)34-33-19-28-26-9-5-3-7-22(26)17-23-8-4-6-10-27(23)28/h3-19H,20H2,1-2H3,(H,34,36)
InChIKeyDVYVWGXGYSJXFG-UHFFFAOYSA-N
MW572.09 g/mol
LogP6.31
Rot. Bonds8

About N-(anthracen-9-ylmethylideneamino)-2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide

N-(anthracen-9-ylmethylideneamino)-2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide (PubChem CID 3610498) has the molecular formula C31H26ClN3O4S and a molecular weight of 572.09 g/mol. Its IUPAC name is N-(anthracen-9-ylmethylideneamino)-2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide.

Molecular Properties

Compound NameN-(anthracen-9-ylmethylideneamino)-2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
PubChem CID3610498
Molecular FormulaC31H26ClN3O4S
Molecular Weight572.09 g/mol
Exact Mass571.13
IUPAC NameN-(anthracen-9-ylmethylideneamino)-2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
SMILESCOc1ccc(N(CC(=O)NN=Cc2c3ccccc3cc3ccccc23)S(=O)(=O)c2ccc(C)cc2)cc1Cl
InChIInChI=1S/C31H26ClN3O4S/c1-21-11-14-25(15-12-21)40(37,38)35(24-13-16-30(39-2)29(32)18-24)20-31(36)34-33-19-28-26-9-5-3-7-22(26)17-23-8-4-6-10-27(23)28/h3-19H,20H2,1-2H3,(H,34,36)
InChIKeyDVYVWGXGYSJXFG-UHFFFAOYSA-N
XLogP6.31
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.09
LogP ≤ 56.31
H-Bond Donors ≤ 51
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-anthracen-9-ylmethylideneamino]-2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 98061924
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide
CID 137107675
[4-[(Z)-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate
CID 126189834
2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide
CID 135422675
2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]acetamide
CID 92847980
N-[(Z)-(2,6-dichlorophenyl)methylideneamino]-2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 28588719
2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-(4-methoxyphenyl)acetamide
CID 3885413
2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(E)-naphthalen-1-ylmethylideneamino]acetamide
CID 43879200
2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-(2-methyl-3-naphthalen-1-ylpropyl)acetamide
CID 43895020
2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(4-chlorophenyl)methyl]acetamide
CID 1336185
N-(anthracen-9-ylmethylideneamino)-2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetamide
CID 3829929
ethyl 2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate
CID 30173015

Frequently Asked Questions

What is the IUPAC name of N-(anthracen-9-ylmethylideneamino)-2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide?
The IUPAC name of N-(anthracen-9-ylmethylideneamino)-2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide (CID 3610498) is N-(anthracen-9-ylmethylideneamino)-2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide.
What is the SMILES notation for N-(anthracen-9-ylmethylideneamino)-2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide?
The canonical SMILES for N-(anthracen-9-ylmethylideneamino)-2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide is COc1ccc(N(CC(=O)NN=Cc2c3ccccc3cc3ccccc23)S(=O)(=O)c2ccc(C)cc2)cc1Cl.
What is the InChIKey of N-(anthracen-9-ylmethylideneamino)-2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide?
The InChIKey is DVYVWGXGYSJXFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26ClN3O4S/c1-21-11-14-25(15-12-21)40(37,38)35(24-13-16-30(39-2)29(32)18-24)20-31(36)34-33-19-28-26-9-5-3-7-22(26)17-23-8-4-6-10-27(23)28/h3-19H,20H2,1-2H3,(H,34,36).
What are the key properties of N-(anthracen-9-ylmethylideneamino)-2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide?
N-(anthracen-9-ylmethylideneamino)-2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide has a molecular weight of 572.09 g/mol, XLogP of 6.31, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(anthracen-9-ylmethylideneamino)-2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 3610498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).