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

C28H23ClFN3O3S — CID 98056542

IUPAC4-[[N-(benzenesulfonyl)-3-chloro-2-methylanilino]methyl]-N-[(Z)-(2-fluorophenyl)methylideneamino]benzamide
SMILESCc1c(Cl)cccc1N(Cc1ccc(C(=O)N/N=C\c2ccccc2F)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H23ClFN3O3S/c1-20-25(29)11-7-13-27(20)33(37(35,36)24-9-3-2-4-10-24)19-21-14-16-22(17-15-21)28(34)32-31-18-23-8-5-6-12-26(23)30/h2-18H,19H2,1H3,(H,32,34)/b31-18-
InChIKeyMGHMGVZEWQSUKC-MNBJERMJSA-N
MW536.03 g/mol
LogP5.95
Rot. Bonds8

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

4-[[N-(benzenesulfonyl)-3-chloro-2-methylanilino]methyl]-N-[(Z)-(2-fluorophenyl)methylideneamino]benzamide (PubChem CID 98056542) has the molecular formula C28H23ClFN3O3S and a molecular weight of 536.03 g/mol. Its IUPAC name is 4-[[N-(benzenesulfonyl)-3-chloro-2-methylanilino]methyl]-N-[(Z)-(2-fluorophenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name4-[[N-(benzenesulfonyl)-3-chloro-2-methylanilino]methyl]-N-[(Z)-(2-fluorophenyl)methylideneamino]benzamide
PubChem CID98056542
Molecular FormulaC28H23ClFN3O3S
Molecular Weight536.03 g/mol
Exact Mass535.11
IUPAC Name4-[[N-(benzenesulfonyl)-3-chloro-2-methylanilino]methyl]-N-[(Z)-(2-fluorophenyl)methylideneamino]benzamide
SMILESCc1c(Cl)cccc1N(Cc1ccc(C(=O)N/N=C\c2ccccc2F)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H23ClFN3O3S/c1-20-25(29)11-7-13-27(20)33(37(35,36)24-9-3-2-4-10-24)19-21-14-16-22(17-15-21)28(34)32-31-18-23-8-5-6-12-26(23)30/h2-18H,19H2,1H3,(H,32,34)/b31-18-
InChIKeyMGHMGVZEWQSUKC-MNBJERMJSA-N
XLogP5.95
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.03
LogP ≤ 55.95
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)-(4-chlorophenyl)methylideneamino]benzamide
CID 98056565
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-[(Z)-[[4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]benzoyl]hydrazinylidene]methyl]benzoic acid
CID 98056349
4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(Z)-(2-fluorophenyl)methylideneamino]benzamide
CID 28588982
4-[[N-(benzenesulfonyl)-3-chloro-2-methylanilino]methyl]-N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]benzamide
CID 98093167
N-[(Z)-(2-chlorophenyl)methylideneamino]-4-[(4-chlorophenyl)methyl-methylsulfonylamino]benzamide
CID 28588974
N-[(E)-(2-chlorophenyl)methylideneamino]-4-[(4-chlorophenyl)methyl-methylsulfonylamino]benzamide
CID 43879535
2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(2-fluorophenyl)methylideneamino]acetamide
CID 126035395
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
4-fluoro-N-[(E)-(2-fluorophenyl)methylideneamino]benzamide
CID 5333160

Frequently Asked Questions

What is the IUPAC name of 4-[[N-(benzenesulfonyl)-3-chloro-2-methylanilino]methyl]-N-[(Z)-(2-fluorophenyl)methylideneamino]benzamide?
The IUPAC name of 4-[[N-(benzenesulfonyl)-3-chloro-2-methylanilino]methyl]-N-[(Z)-(2-fluorophenyl)methylideneamino]benzamide (CID 98056542) is 4-[[N-(benzenesulfonyl)-3-chloro-2-methylanilino]methyl]-N-[(Z)-(2-fluorophenyl)methylideneamino]benzamide.
What is the SMILES notation for 4-[[N-(benzenesulfonyl)-3-chloro-2-methylanilino]methyl]-N-[(Z)-(2-fluorophenyl)methylideneamino]benzamide?
The canonical SMILES for 4-[[N-(benzenesulfonyl)-3-chloro-2-methylanilino]methyl]-N-[(Z)-(2-fluorophenyl)methylideneamino]benzamide is Cc1c(Cl)cccc1N(Cc1ccc(C(=O)N/N=C\c2ccccc2F)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 4-[[N-(benzenesulfonyl)-3-chloro-2-methylanilino]methyl]-N-[(Z)-(2-fluorophenyl)methylideneamino]benzamide?
The InChIKey is MGHMGVZEWQSUKC-MNBJERMJSA-N. The full InChI is InChI=1S/C28H23ClFN3O3S/c1-20-25(29)11-7-13-27(20)33(37(35,36)24-9-3-2-4-10-24)19-21-14-16-22(17-15-21)28(34)32-31-18-23-8-5-6-12-26(23)30/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)-(2-fluorophenyl)methylideneamino]benzamide?
4-[[N-(benzenesulfonyl)-3-chloro-2-methylanilino]methyl]-N-[(Z)-(2-fluorophenyl)methylideneamino]benzamide has a molecular weight of 536.03 g/mol, XLogP of 5.95, 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)-(2-fluorophenyl)methylideneamino]benzamide is sourced from PubChem (CID 98056542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).