4-[[N-(benzenesulfonyl)-3-chloro-2-methylanilino]methyl]-N-[(Z)-(4-chlorophenyl)methylideneamino]benzamide

C28H23Cl2N3O3S — CID 98056565

IUPAC4-[[N-(benzenesulfonyl)-3-chloro-2-methylanilino]methyl]-N-[(Z)-(4-chlorophenyl)methylideneamino]benzamide
SMILESCc1c(Cl)cccc1N(Cc1ccc(C(=O)N/N=C\c2ccc(Cl)cc2)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H23Cl2N3O3S/c1-20-26(30)8-5-9-27(20)33(37(35,36)25-6-3-2-4-7-25)19-22-10-14-23(15-11-22)28(34)32-31-18-21-12-16-24(29)17-13-21/h2-18H,19H2,1H3,(H,32,34)/b31-18-
InChIKeyDSBSBTBHGVYTDE-MNBJERMJSA-N
MW552.48 g/mol
LogP6.46
Rot. Bonds8

About 4-[[N-(benzenesulfonyl)-3-chloro-2-methylanilino]methyl]-N-[(Z)-(4-chlorophenyl)methylideneamino]benzamide

4-[[N-(benzenesulfonyl)-3-chloro-2-methylanilino]methyl]-N-[(Z)-(4-chlorophenyl)methylideneamino]benzamide (PubChem CID 98056565) has the molecular formula C28H23Cl2N3O3S and a molecular weight of 552.48 g/mol. Its IUPAC name is 4-[[N-(benzenesulfonyl)-3-chloro-2-methylanilino]methyl]-N-[(Z)-(4-chlorophenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name4-[[N-(benzenesulfonyl)-3-chloro-2-methylanilino]methyl]-N-[(Z)-(4-chlorophenyl)methylideneamino]benzamide
PubChem CID98056565
Molecular FormulaC28H23Cl2N3O3S
Molecular Weight552.48 g/mol
Exact Mass551.08
IUPAC Name4-[[N-(benzenesulfonyl)-3-chloro-2-methylanilino]methyl]-N-[(Z)-(4-chlorophenyl)methylideneamino]benzamide
SMILESCc1c(Cl)cccc1N(Cc1ccc(C(=O)N/N=C\c2ccc(Cl)cc2)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H23Cl2N3O3S/c1-20-26(30)8-5-9-27(20)33(37(35,36)25-6-3-2-4-7-25)19-22-10-14-23(15-11-22)28(34)32-31-18-21-12-16-24(29)17-13-21/h2-18H,19H2,1H3,(H,32,34)/b31-18-
InChIKeyDSBSBTBHGVYTDE-MNBJERMJSA-N
XLogP6.46
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.48
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-[[N-(benzenesulfonyl)-3-chloro-2-methylanilino]methyl]-N-[(Z)-(2-fluorophenyl)methylideneamino]benzamide
CID 98056542
4-[[N-(benzenesulfonyl)-3-chloro-2-methylanilino]methyl]-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]benzamide
CID 98056557
4-[[N-(benzenesulfonyl)-3-chloro-2-methylanilino]methyl]-N-[(Z)-butan-2-ylideneamino]benzamide
CID 92644406
2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[(4-chlorophenyl)methylideneamino]benzamide
CID 3518058
4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[(Z)-(4-butoxyphenyl)methylideneamino]benzamide
CID 98069211
4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
CID 137059961
2-[(Z)-[[4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]benzoyl]hydrazinylidene]methyl]benzoic acid
CID 98056349
4-[[N-(benzenesulfonyl)-3-chloro-2-methylanilino]methyl]-N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]benzamide
CID 98093167
4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]benzamide
CID 98090582
4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[(Z)-[4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126191079
4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(E)-(4-methylphenyl)methylideneamino]benzamide
CID 43879524
N-[(Z)-(4-chlorophenyl)methylideneamino]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 126033722

Frequently Asked Questions

What is the IUPAC name of 4-[[N-(benzenesulfonyl)-3-chloro-2-methylanilino]methyl]-N-[(Z)-(4-chlorophenyl)methylideneamino]benzamide?
The IUPAC name of 4-[[N-(benzenesulfonyl)-3-chloro-2-methylanilino]methyl]-N-[(Z)-(4-chlorophenyl)methylideneamino]benzamide (CID 98056565) is 4-[[N-(benzenesulfonyl)-3-chloro-2-methylanilino]methyl]-N-[(Z)-(4-chlorophenyl)methylideneamino]benzamide.
What is the SMILES notation for 4-[[N-(benzenesulfonyl)-3-chloro-2-methylanilino]methyl]-N-[(Z)-(4-chlorophenyl)methylideneamino]benzamide?
The canonical SMILES for 4-[[N-(benzenesulfonyl)-3-chloro-2-methylanilino]methyl]-N-[(Z)-(4-chlorophenyl)methylideneamino]benzamide is Cc1c(Cl)cccc1N(Cc1ccc(C(=O)N/N=C\c2ccc(Cl)cc2)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 4-[[N-(benzenesulfonyl)-3-chloro-2-methylanilino]methyl]-N-[(Z)-(4-chlorophenyl)methylideneamino]benzamide?
The InChIKey is DSBSBTBHGVYTDE-MNBJERMJSA-N. The full InChI is InChI=1S/C28H23Cl2N3O3S/c1-20-26(30)8-5-9-27(20)33(37(35,36)25-6-3-2-4-7-25)19-22-10-14-23(15-11-22)28(34)32-31-18-21-12-16-24(29)17-13-21/h2-18H,19H2,1H3,(H,32,34)/b31-18-.
What are the key properties of 4-[[N-(benzenesulfonyl)-3-chloro-2-methylanilino]methyl]-N-[(Z)-(4-chlorophenyl)methylideneamino]benzamide?
4-[[N-(benzenesulfonyl)-3-chloro-2-methylanilino]methyl]-N-[(Z)-(4-chlorophenyl)methylideneamino]benzamide has a molecular weight of 552.48 g/mol, XLogP of 6.46, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[N-(benzenesulfonyl)-3-chloro-2-methylanilino]methyl]-N-[(Z)-(4-chlorophenyl)methylideneamino]benzamide is sourced from PubChem (CID 98056565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).