3-(3,5-dichlorophenyl)sulfonyl-5-N-[(2-fluorophenyl)methyl]-5-N,4-dimethyl-1H-pyrrole-2,5-dicarboxamide

C21H18Cl2FN3O4S — CID 25188343

IUPAC3-(3,5-dichlorophenyl)sulfonyl-5-N-[(2-fluorophenyl)methyl]-5-N,4-dimethyl-1H-pyrrole-2,5-dicarboxamide
SMILESCc1c(C(=O)N(C)Cc2ccccc2F)[nH]c(C(N)=O)c1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C21H18Cl2FN3O4S/c1-11-17(21(29)27(2)10-12-5-3-4-6-16(12)24)26-18(20(25)28)19(11)32(30,31)15-8-13(22)7-14(23)9-15/h3-9,26H,10H2,1-2H3,(H2,25,28)
InChIKeyWYKGCCUAXJIMMQ-UHFFFAOYSA-N
MW498.36 g/mol
LogP3.97
Rot. Bonds6

About 3-(3,5-dichlorophenyl)sulfonyl-5-N-[(2-fluorophenyl)methyl]-5-N,4-dimethyl-1H-pyrrole-2,5-dicarboxamide

3-(3,5-dichlorophenyl)sulfonyl-5-N-[(2-fluorophenyl)methyl]-5-N,4-dimethyl-1H-pyrrole-2,5-dicarboxamide (PubChem CID 25188343) has the molecular formula C21H18Cl2FN3O4S and a molecular weight of 498.36 g/mol. Its IUPAC name is 3-(3,5-dichlorophenyl)sulfonyl-5-N-[(2-fluorophenyl)methyl]-5-N,4-dimethyl-1H-pyrrole-2,5-dicarboxamide.

Molecular Properties

Compound Name3-(3,5-dichlorophenyl)sulfonyl-5-N-[(2-fluorophenyl)methyl]-5-N,4-dimethyl-1H-pyrrole-2,5-dicarboxamide
PubChem CID25188343
Molecular FormulaC21H18Cl2FN3O4S
Molecular Weight498.36 g/mol
Exact Mass497.04
IUPAC Name3-(3,5-dichlorophenyl)sulfonyl-5-N-[(2-fluorophenyl)methyl]-5-N,4-dimethyl-1H-pyrrole-2,5-dicarboxamide
SMILESCc1c(C(=O)N(C)Cc2ccccc2F)[nH]c(C(N)=O)c1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C21H18Cl2FN3O4S/c1-11-17(21(29)27(2)10-12-5-3-4-6-16(12)24)26-18(20(25)28)19(11)32(30,31)15-8-13(22)7-14(23)9-15/h3-9,26H,10H2,1-2H3,(H2,25,28)
InChIKeyWYKGCCUAXJIMMQ-UHFFFAOYSA-N
XLogP3.97
TPSA113.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.36
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dichlorophenyl)sulfonyl-5-N-[(2-fluorophenyl)methyl]-5-N,4-dimethyl-1H-pyrrole-2,5-dicarboxamide?
The IUPAC name of 3-(3,5-dichlorophenyl)sulfonyl-5-N-[(2-fluorophenyl)methyl]-5-N,4-dimethyl-1H-pyrrole-2,5-dicarboxamide (CID 25188343) is 3-(3,5-dichlorophenyl)sulfonyl-5-N-[(2-fluorophenyl)methyl]-5-N,4-dimethyl-1H-pyrrole-2,5-dicarboxamide.
What is the SMILES notation for 3-(3,5-dichlorophenyl)sulfonyl-5-N-[(2-fluorophenyl)methyl]-5-N,4-dimethyl-1H-pyrrole-2,5-dicarboxamide?
The canonical SMILES for 3-(3,5-dichlorophenyl)sulfonyl-5-N-[(2-fluorophenyl)methyl]-5-N,4-dimethyl-1H-pyrrole-2,5-dicarboxamide is Cc1c(C(=O)N(C)Cc2ccccc2F)[nH]c(C(N)=O)c1S(=O)(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 3-(3,5-dichlorophenyl)sulfonyl-5-N-[(2-fluorophenyl)methyl]-5-N,4-dimethyl-1H-pyrrole-2,5-dicarboxamide?
The InChIKey is WYKGCCUAXJIMMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2FN3O4S/c1-11-17(21(29)27(2)10-12-5-3-4-6-16(12)24)26-18(20(25)28)19(11)32(30,31)15-8-13(22)7-14(23)9-15/h3-9,26H,10H2,1-2H3,(H2,25,28).
What are the key properties of 3-(3,5-dichlorophenyl)sulfonyl-5-N-[(2-fluorophenyl)methyl]-5-N,4-dimethyl-1H-pyrrole-2,5-dicarboxamide?
3-(3,5-dichlorophenyl)sulfonyl-5-N-[(2-fluorophenyl)methyl]-5-N,4-dimethyl-1H-pyrrole-2,5-dicarboxamide has a molecular weight of 498.36 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dichlorophenyl)sulfonyl-5-N-[(2-fluorophenyl)methyl]-5-N,4-dimethyl-1H-pyrrole-2,5-dicarboxamide is sourced from PubChem (CID 25188343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).