2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(Z)-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide

C27H24BrFN4O3S — CID 98059409

IUPAC2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(Z)-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
SMILESCc1cc(/C=N\NC(=O)CN(c2cccc(Br)c2)S(=O)(=O)c2ccccc2)c(C)n1-c1ccccc1F
InChIInChI=1S/C27H24BrFN4O3S/c1-19-15-21(20(2)33(19)26-14-7-6-13-25(26)29)17-30-31-27(34)18-32(23-10-8-9-22(28)16-23)37(35,36)24-11-4-3-5-12-24/h3-17H,18H2,1-2H3,(H,31,34)/b30-17-
InChIKeyYNPBPGLIRIWDNX-LQNQUEJISA-N
MW583.48 g/mol
LogP5.34
Rot. Bonds8

About 2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(Z)-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide

2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(Z)-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide (PubChem CID 98059409) has the molecular formula C27H24BrFN4O3S and a molecular weight of 583.48 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(Z)-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(Z)-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
PubChem CID98059409
Molecular FormulaC27H24BrFN4O3S
Molecular Weight583.48 g/mol
Exact Mass582.07
IUPAC Name2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(Z)-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
SMILESCc1cc(/C=N\NC(=O)CN(c2cccc(Br)c2)S(=O)(=O)c2ccccc2)c(C)n1-c1ccccc1F
InChIInChI=1S/C27H24BrFN4O3S/c1-19-15-21(20(2)33(19)26-14-7-6-13-25(26)29)17-30-31-27(34)18-32(23-10-8-9-22(28)16-23)37(35,36)24-11-4-3-5-12-24/h3-17H,18H2,1-2H3,(H,31,34)/b30-17-
InChIKeyYNPBPGLIRIWDNX-LQNQUEJISA-N
XLogP5.34
TPSA83.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.48
LogP ≤ 55.34
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-methoxyanilino]-N-[(Z)-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 98091672
2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[(Z)-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 126142529
N-[(Z)-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-(4-chlorophenyl)sulfonylanilino)acetamide
CID 126034875
2-[N-(benzenesulfonyl)-2-methoxyanilino]-N-[(Z)-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 98091002
2-[N-(benzenesulfonyl)anilino]-N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 98060269
2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide
CID 98059910
2-[N-(benzenesulfonyl)anilino]-N-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 98060263
2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(Z)-(2-bromophenyl)methylideneamino]acetamide
CID 98049528
2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide
CID 98059755
2-[N-(benzenesulfonyl)-3-methylanilino]-N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 98059664
2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide
CID 98059671
2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-[(Z)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 98059981

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(Z)-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(Z)-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide (CID 98059409) is 2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(Z)-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(Z)-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(Z)-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide is Cc1cc(/C=N\NC(=O)CN(c2cccc(Br)c2)S(=O)(=O)c2ccccc2)c(C)n1-c1ccccc1F.
What is the InChIKey of 2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(Z)-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?
The InChIKey is YNPBPGLIRIWDNX-LQNQUEJISA-N. The full InChI is InChI=1S/C27H24BrFN4O3S/c1-19-15-21(20(2)33(19)26-14-7-6-13-25(26)29)17-30-31-27(34)18-32(23-10-8-9-22(28)16-23)37(35,36)24-11-4-3-5-12-24/h3-17H,18H2,1-2H3,(H,31,34)/b30-17-.
What are the key properties of 2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(Z)-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?
2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(Z)-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide has a molecular weight of 583.48 g/mol, XLogP of 5.34, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(Z)-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide is sourced from PubChem (CID 98059409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).