2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(Z)-(2-fluorophenyl)methylideneamino]acetamide

C23H21F2N3O5S — CID 126146123

IUPAC2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(Z)-(2-fluorophenyl)methylideneamino]acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N/N=C\c2ccccc2F)c2ccc(F)cc2)cc1OC
InChIInChI=1S/C23H21F2N3O5S/c1-32-21-12-11-19(13-22(21)33-2)34(30,31)28(18-9-7-17(24)8-10-18)15-23(29)27-26-14-16-5-3-4-6-20(16)25/h3-14H,15H2,1-2H3,(H,27,29)/b26-14-
InChIKeyOXMQJKYXTFBLHQ-WGARJPEWSA-N
MW489.50 g/mol
LogP3.33
Rot. Bonds9

About 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(Z)-(2-fluorophenyl)methylideneamino]acetamide

2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(Z)-(2-fluorophenyl)methylideneamino]acetamide (PubChem CID 126146123) has the molecular formula C23H21F2N3O5S and a molecular weight of 489.50 g/mol. Its IUPAC name is 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(Z)-(2-fluorophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(Z)-(2-fluorophenyl)methylideneamino]acetamide
PubChem CID126146123
Molecular FormulaC23H21F2N3O5S
Molecular Weight489.50 g/mol
Exact Mass489.12
IUPAC Name2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(Z)-(2-fluorophenyl)methylideneamino]acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N/N=C\c2ccccc2F)c2ccc(F)cc2)cc1OC
InChIInChI=1S/C23H21F2N3O5S/c1-32-21-12-11-19(13-22(21)33-2)34(30,31)28(18-9-7-17(24)8-10-18)15-23(29)27-26-14-16-5-3-4-6-20(16)25/h3-14H,15H2,1-2H3,(H,27,29)/b26-14-
InChIKeyOXMQJKYXTFBLHQ-WGARJPEWSA-N
XLogP3.33
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.50
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(E)-(2-chlorophenyl)methylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methoxyanilino)acetamide
CID 6871646
N-[(2,4-dichlorophenyl)methylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methoxyanilino)acetamide
CID 3936018
N-[(Z)-2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetamide
CID 126120508
N-[(E)-(2-fluorophenyl)methylideneamino]-2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]acetamide
CID 92512476
N-[(Z)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide
CID 126145296
N-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide
CID 126116982
N-(4-chlorophenyl)-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide
CID 126143002
N-benzyl-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide
CID 1317063
2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[(Z)-(3-methylphenyl)methylideneamino]acetamide
CID 126132908
2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(E)-(4-fluorophenyl)methylideneamino]acetamide
CID 43879179
2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)-N-[(Z)-(2-fluorophenyl)methylideneamino]acetamide
CID 92641057
2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]acetamide
CID 135699605

Frequently Asked Questions

What is the IUPAC name of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(Z)-(2-fluorophenyl)methylideneamino]acetamide?
The IUPAC name of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(Z)-(2-fluorophenyl)methylideneamino]acetamide (CID 126146123) is 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(Z)-(2-fluorophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(Z)-(2-fluorophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(Z)-(2-fluorophenyl)methylideneamino]acetamide is COc1ccc(S(=O)(=O)N(CC(=O)N/N=C\c2ccccc2F)c2ccc(F)cc2)cc1OC.
What is the InChIKey of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(Z)-(2-fluorophenyl)methylideneamino]acetamide?
The InChIKey is OXMQJKYXTFBLHQ-WGARJPEWSA-N. The full InChI is InChI=1S/C23H21F2N3O5S/c1-32-21-12-11-19(13-22(21)33-2)34(30,31)28(18-9-7-17(24)8-10-18)15-23(29)27-26-14-16-5-3-4-6-20(16)25/h3-14H,15H2,1-2H3,(H,27,29)/b26-14-.
What are the key properties of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(Z)-(2-fluorophenyl)methylideneamino]acetamide?
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(Z)-(2-fluorophenyl)methylideneamino]acetamide has a molecular weight of 489.50 g/mol, XLogP of 3.33, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(Z)-(2-fluorophenyl)methylideneamino]acetamide is sourced from PubChem (CID 126146123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).