2-(2-chloro-N-methylsulfonylanilino)-N-[(E)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide

C22H22ClFN4O3S — CID 6876503

IUPAC2-(2-chloro-N-methylsulfonylanilino)-N-[(E)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
SMILESCc1cc(/C=N/NC(=O)CN(c2ccccc2Cl)S(C)(=O)=O)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C22H22ClFN4O3S/c1-15-12-17(16(2)28(15)19-10-8-18(24)9-11-19)13-25-26-22(29)14-27(32(3,30)31)21-7-5-4-6-20(21)23/h4-13H,14H2,1-3H3,(H,26,29)/b25-13+
InChIKeyLHXMPQYBUCZQRV-DHRITJCHSA-N
MW476.96 g/mol
LogP3.80
Rot. Bonds7

About 2-(2-chloro-N-methylsulfonylanilino)-N-[(E)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide

2-(2-chloro-N-methylsulfonylanilino)-N-[(E)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide (PubChem CID 6876503) has the molecular formula C22H22ClFN4O3S and a molecular weight of 476.96 g/mol. Its IUPAC name is 2-(2-chloro-N-methylsulfonylanilino)-N-[(E)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(2-chloro-N-methylsulfonylanilino)-N-[(E)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
PubChem CID6876503
Molecular FormulaC22H22ClFN4O3S
Molecular Weight476.96 g/mol
Exact Mass476.11
IUPAC Name2-(2-chloro-N-methylsulfonylanilino)-N-[(E)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
SMILESCc1cc(/C=N/NC(=O)CN(c2ccccc2Cl)S(C)(=O)=O)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C22H22ClFN4O3S/c1-15-12-17(16(2)28(15)19-10-8-18(24)9-11-19)13-25-26-22(29)14-27(32(3,30)31)21-7-5-4-6-20(21)23/h4-13H,14H2,1-3H3,(H,26,29)/b25-13+
InChIKeyLHXMPQYBUCZQRV-DHRITJCHSA-N
XLogP3.80
TPSA83.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.96
LogP ≤ 53.80
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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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-N-methylsulfonylanilino)-N-[(E)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?
The IUPAC name of 2-(2-chloro-N-methylsulfonylanilino)-N-[(E)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide (CID 6876503) is 2-(2-chloro-N-methylsulfonylanilino)-N-[(E)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide.
What is the SMILES notation for 2-(2-chloro-N-methylsulfonylanilino)-N-[(E)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?
The canonical SMILES for 2-(2-chloro-N-methylsulfonylanilino)-N-[(E)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide is Cc1cc(/C=N/NC(=O)CN(c2ccccc2Cl)S(C)(=O)=O)c(C)n1-c1ccc(F)cc1.
What is the InChIKey of 2-(2-chloro-N-methylsulfonylanilino)-N-[(E)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?
The InChIKey is LHXMPQYBUCZQRV-DHRITJCHSA-N. The full InChI is InChI=1S/C22H22ClFN4O3S/c1-15-12-17(16(2)28(15)19-10-8-18(24)9-11-19)13-25-26-22(29)14-27(32(3,30)31)21-7-5-4-6-20(21)23/h4-13H,14H2,1-3H3,(H,26,29)/b25-13+.
What are the key properties of 2-(2-chloro-N-methylsulfonylanilino)-N-[(E)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?
2-(2-chloro-N-methylsulfonylanilino)-N-[(E)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide has a molecular weight of 476.96 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-N-methylsulfonylanilino)-N-[(E)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide is sourced from PubChem (CID 6876503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).