4-[benzenesulfonyl(methyl)amino]-N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide

C27H25FN4O3S — CID 94831417

IUPAC4-[benzenesulfonyl(methyl)amino]-N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
SMILESCc1cc(/C=N\NC(=O)c2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C27H25FN4O3S/c1-19-17-22(20(2)32(19)25-15-11-23(28)12-16-25)18-29-30-27(33)21-9-13-24(14-10-21)31(3)36(34,35)26-7-5-4-6-8-26/h4-18H,1-3H3,(H,30,33)/b29-18-
InChIKeyYXHTWIUZDDQCEN-MIXAMLLLSA-N
MW504.59 g/mol
LogP4.82
Rot. Bonds7

About 4-[benzenesulfonyl(methyl)amino]-N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide

4-[benzenesulfonyl(methyl)amino]-N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide (PubChem CID 94831417) has the molecular formula C27H25FN4O3S and a molecular weight of 504.59 g/mol. Its IUPAC name is 4-[benzenesulfonyl(methyl)amino]-N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide.

Molecular Properties

Compound Name4-[benzenesulfonyl(methyl)amino]-N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
PubChem CID94831417
Molecular FormulaC27H25FN4O3S
Molecular Weight504.59 g/mol
Exact Mass504.16
IUPAC Name4-[benzenesulfonyl(methyl)amino]-N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
SMILESCc1cc(/C=N\NC(=O)c2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C27H25FN4O3S/c1-19-17-22(20(2)32(19)25-15-11-23(28)12-16-25)18-29-30-27(33)21-9-13-24(14-10-21)31(3)36(34,35)26-7-5-4-6-8-26/h4-18H,1-3H3,(H,30,33)/b29-18-
InChIKeyYXHTWIUZDDQCEN-MIXAMLLLSA-N
XLogP4.82
TPSA83.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.59
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 98059693
N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-4-hydroxybenzamide
CID 9073069
2-[N-(benzenesulfonyl)-2-methoxyanilino]-N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 98091019
N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-methylsulfonylanilino)acetamide
CID 94831359
N-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-[methyl(methylsulfonyl)amino]benzamide
CID 126128115
4-[benzenesulfonyl(methyl)amino]-N-[(2,4-dichlorophenyl)methylideneamino]benzamide
CID 2467224
4-[benzyl(methylsulfonyl)amino]-N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 5498863
N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-fluorobenzamide
CID 126192235
N-[(Z)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-4-[(N-methylsulfonylanilino)methyl]benzamide
CID 94837705
N-[(Z)-anthracen-9-ylmethylideneamino]-4-[benzenesulfonyl(methyl)amino]benzamide
CID 28588387
N-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 126001756
N-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-[(N-methylsulfonylanilino)methyl]benzamide
CID 1270081

Frequently Asked Questions

What is the IUPAC name of 4-[benzenesulfonyl(methyl)amino]-N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide?
The IUPAC name of 4-[benzenesulfonyl(methyl)amino]-N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide (CID 94831417) is 4-[benzenesulfonyl(methyl)amino]-N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide.
What is the SMILES notation for 4-[benzenesulfonyl(methyl)amino]-N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide?
The canonical SMILES for 4-[benzenesulfonyl(methyl)amino]-N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide is Cc1cc(/C=N\NC(=O)c2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)c(C)n1-c1ccc(F)cc1.
What is the InChIKey of 4-[benzenesulfonyl(methyl)amino]-N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide?
The InChIKey is YXHTWIUZDDQCEN-MIXAMLLLSA-N. The full InChI is InChI=1S/C27H25FN4O3S/c1-19-17-22(20(2)32(19)25-15-11-23(28)12-16-25)18-29-30-27(33)21-9-13-24(14-10-21)31(3)36(34,35)26-7-5-4-6-8-26/h4-18H,1-3H3,(H,30,33)/b29-18-.
What are the key properties of 4-[benzenesulfonyl(methyl)amino]-N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide?
4-[benzenesulfonyl(methyl)amino]-N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide has a molecular weight of 504.59 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzenesulfonyl(methyl)amino]-N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide is sourced from PubChem (CID 94831417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).