N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide

C27H24FN5O5S — CID 98060238

IUPACN-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide
SMILESCc1cc(/C=N\NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C27H24FN5O5S/c1-19-16-21(20(2)32(19)24-14-12-22(28)13-15-24)17-29-30-27(34)18-31(23-8-4-3-5-9-23)39(37,38)26-11-7-6-10-25(26)33(35)36/h3-17H,18H2,1-2H3,(H,30,34)/b29-17-
InChIKeyMCFAVTWGJOZKLX-RHANQZHGSA-N
MW549.58 g/mol
LogP4.49
Rot. Bonds9

About N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide

N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide (PubChem CID 98060238) has the molecular formula C27H24FN5O5S and a molecular weight of 549.58 g/mol. Its IUPAC name is N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide
PubChem CID98060238
Molecular FormulaC27H24FN5O5S
Molecular Weight549.58 g/mol
Exact Mass549.15
IUPAC NameN-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide
SMILESCc1cc(/C=N\NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C27H24FN5O5S/c1-19-16-21(20(2)32(19)24-14-12-22(28)13-15-24)17-29-30-27(34)18-31(23-8-4-3-5-9-23)39(37,38)26-11-7-6-10-25(26)33(35)36/h3-17H,18H2,1-2H3,(H,30,34)/b29-17-
InChIKeyMCFAVTWGJOZKLX-RHANQZHGSA-N
XLogP4.49
TPSA126.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.58
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide
CID 98060243
N-[(Z)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide
CID 98060228
N-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide
CID 98060185
N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-methylsulfonylanilino)acetamide
CID 94831359
2-[N-(benzenesulfonyl)-2-nitroanilino]-N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]acetamide
CID 98059199
2-(N-(4-chlorophenyl)sulfonylanilino)-N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]acetamide
CID 126031098
N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide
CID 98060110
2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 98059693
N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-iodo-N-methylsulfonylanilino)acetamide
CID 126032033
N-[(Z)-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-(4-methylphenyl)sulfonylanilino)acetamide
CID 126190993
2-[N-(benzenesulfonyl)-2-methoxyanilino]-N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 98091019
2-[N-(benzenesulfonyl)anilino]-N-[(Z)-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 98060289

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide?
The IUPAC name of N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide (CID 98060238) is N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide.
What is the SMILES notation for N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide?
The canonical SMILES for N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide is Cc1cc(/C=N\NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(C)n1-c1ccc(F)cc1.
What is the InChIKey of N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide?
The InChIKey is MCFAVTWGJOZKLX-RHANQZHGSA-N. The full InChI is InChI=1S/C27H24FN5O5S/c1-19-16-21(20(2)32(19)24-14-12-22(28)13-15-24)17-29-30-27(34)18-31(23-8-4-3-5-9-23)39(37,38)26-11-7-6-10-25(26)33(35)36/h3-17H,18H2,1-2H3,(H,30,34)/b29-17-.
What are the key properties of N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide?
N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide has a molecular weight of 549.58 g/mol, XLogP of 4.49, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 98060238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).