N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide

C27H25N5O5S — CID 98060243

IUPACN-[(Z)-(2,5-dimethyl-1-phenylpyrrol-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-c1ccccc1
InChIInChI=1S/C27H25N5O5S/c1-20-17-22(21(2)31(20)24-13-7-4-8-14-24)18-28-29-27(33)19-30(23-11-5-3-6-12-23)38(36,37)26-16-10-9-15-25(26)32(34)35/h3-18H,19H2,1-2H3,(H,29,33)/b28-18-
InChIKeyPFWMLWJROSBMCD-VEILYXNESA-N
MW531.59 g/mol
LogP4.35
Rot. Bonds9

About N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide

N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide (PubChem CID 98060243) has the molecular formula C27H25N5O5S and a molecular weight of 531.59 g/mol. Its IUPAC name is N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide
PubChem CID98060243
Molecular FormulaC27H25N5O5S
Molecular Weight531.59 g/mol
Exact Mass531.16
IUPAC NameN-[(Z)-(2,5-dimethyl-1-phenylpyrrol-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-c1ccccc1
InChIInChI=1S/C27H25N5O5S/c1-20-17-22(21(2)31(20)24-13-7-4-8-14-24)18-28-29-27(33)19-30(23-11-5-3-6-12-23)38(36,37)26-16-10-9-15-25(26)32(34)35/h3-18H,19H2,1-2H3,(H,29,33)/b28-18-
InChIKeyPFWMLWJROSBMCD-VEILYXNESA-N
XLogP4.35
TPSA126.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.59
LogP ≤ 54.35
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)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide
CID 98060228
N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide
CID 98060238
N-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide
CID 98060185
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)-(4-nitrophenyl)methylideneamino]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide
CID 28588758
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 98059898
N-[(Z)-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-(4-methylphenyl)sulfonylanilino)acetamide
CID 126190993
N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-2-(2-nitrophenyl)acetamide
CID 3929054
4-[(Z)-[[2-(N-(2-nitrophenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]benzoic acid
CID 28588777
2-[N-(benzenesulfonyl)-4-ethylanilino]-N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]acetamide
CID 126033196
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)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide?
The IUPAC name of N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide (CID 98060243) is N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide.
What is the SMILES notation for N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide?
The canonical SMILES for N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-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-c1ccccc1.
What is the InChIKey of N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide?
The InChIKey is PFWMLWJROSBMCD-VEILYXNESA-N. The full InChI is InChI=1S/C27H25N5O5S/c1-20-17-22(21(2)31(20)24-13-7-4-8-14-24)18-28-29-27(33)19-30(23-11-5-3-6-12-23)38(36,37)26-16-10-9-15-25(26)32(34)35/h3-18H,19H2,1-2H3,(H,29,33)/b28-18-.
What are the key properties of N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide?
N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide has a molecular weight of 531.59 g/mol, XLogP of 4.35, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 98060243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).