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

C28H27FN4O4S — CID 98091002

IUPAC2-[N-(benzenesulfonyl)-2-methoxyanilino]-N-[(Z)-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
SMILESCOc1ccccc1N(CC(=O)N/N=C\c1cc(C)n(-c2ccccc2F)c1C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H27FN4O4S/c1-20-17-22(21(2)33(20)25-14-8-7-13-24(25)29)18-30-31-28(34)19-32(26-15-9-10-16-27(26)37-3)38(35,36)23-11-5-4-6-12-23/h4-18H,19H2,1-3H3,(H,31,34)/b30-18-
InChIKeyFMVMYVNILQPBMU-YKQZZPSBSA-N
MW534.61 g/mol
LogP4.59
Rot. Bonds9

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

2-[N-(benzenesulfonyl)-2-methoxyanilino]-N-[(Z)-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide (PubChem CID 98091002) has the molecular formula C28H27FN4O4S and a molecular weight of 534.61 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-2-methoxyanilino]-N-[(Z)-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-2-methoxyanilino]-N-[(Z)-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
PubChem CID98091002
Molecular FormulaC28H27FN4O4S
Molecular Weight534.61 g/mol
Exact Mass534.17
IUPAC Name2-[N-(benzenesulfonyl)-2-methoxyanilino]-N-[(Z)-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
SMILESCOc1ccccc1N(CC(=O)N/N=C\c1cc(C)n(-c2ccccc2F)c1C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H27FN4O4S/c1-20-17-22(21(2)33(20)25-14-8-7-13-24(25)29)18-30-31-28(34)19-32(26-15-9-10-16-27(26)37-3)38(35,36)23-11-5-4-6-12-23/h4-18H,19H2,1-3H3,(H,31,34)/b30-18-
InChIKeyFMVMYVNILQPBMU-YKQZZPSBSA-N
XLogP4.59
TPSA93.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.61
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

Analyze 2-[N-(benzenesulfonyl)-2-methoxyanilino]-N-[(Z)-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[N-(benzenesulfonyl)-2-methoxyanilino]-N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 98091019
2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-[(Z)-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 98091672
N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 126033932
2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[(Z)-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 98076446
2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(Z)-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 98059409
2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide
CID 99674396
2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[(Z)-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 126142529
N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 98059309
2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 98091664
N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]-2-(N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 98100293
2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-[(Z)-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 126147690
2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 98097273

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-2-methoxyanilino]-N-[(Z)-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-2-methoxyanilino]-N-[(Z)-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide (CID 98091002) is 2-[N-(benzenesulfonyl)-2-methoxyanilino]-N-[(Z)-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-2-methoxyanilino]-N-[(Z)-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-2-methoxyanilino]-N-[(Z)-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide is COc1ccccc1N(CC(=O)N/N=C\c1cc(C)n(-c2ccccc2F)c1C)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-2-methoxyanilino]-N-[(Z)-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?
The InChIKey is FMVMYVNILQPBMU-YKQZZPSBSA-N. The full InChI is InChI=1S/C28H27FN4O4S/c1-20-17-22(21(2)33(20)25-14-8-7-13-24(25)29)18-30-31-28(34)19-32(26-15-9-10-16-27(26)37-3)38(35,36)23-11-5-4-6-12-23/h4-18H,19H2,1-3H3,(H,31,34)/b30-18-.
What are the key properties of 2-[N-(benzenesulfonyl)-2-methoxyanilino]-N-[(Z)-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?
2-[N-(benzenesulfonyl)-2-methoxyanilino]-N-[(Z)-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide has a molecular weight of 534.61 g/mol, XLogP of 4.59, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-2-methoxyanilino]-N-[(Z)-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide is sourced from PubChem (CID 98091002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).