2-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-1-N-(4-methoxyphenyl)pyrrolidine-1,2-dicarboxamide

C25H25FN4O5S — CID 21025980

IUPAC2-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-1-N-(4-methoxyphenyl)pyrrolidine-1,2-dicarboxamide
SMILESCOc1ccc(NC(=O)N2CCCC2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2F)cc1
InChIInChI=1S/C25H25FN4O5S/c1-35-18-11-9-17(10-12-18)28-25(32)30-14-4-6-22(30)24(31)29-21-13-8-16(15-20(21)26)19-5-2-3-7-23(19)36(27,33)34/h2-3,5,7-13,15,22H,4,6,14H2,1H3,(H,28,32)(H,29,31)(H2,27,33,34)
InChIKeyCKSMADBNTANRQG-UHFFFAOYSA-N
MW512.56 g/mol
LogP3.78
Rot. Bonds6

About 2-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-1-N-(4-methoxyphenyl)pyrrolidine-1,2-dicarboxamide

2-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-1-N-(4-methoxyphenyl)pyrrolidine-1,2-dicarboxamide (PubChem CID 21025980) has the molecular formula C25H25FN4O5S and a molecular weight of 512.56 g/mol. Its IUPAC name is 2-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-1-N-(4-methoxyphenyl)pyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name2-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-1-N-(4-methoxyphenyl)pyrrolidine-1,2-dicarboxamide
PubChem CID21025980
Molecular FormulaC25H25FN4O5S
Molecular Weight512.56 g/mol
Exact Mass512.15
IUPAC Name2-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-1-N-(4-methoxyphenyl)pyrrolidine-1,2-dicarboxamide
SMILESCOc1ccc(NC(=O)N2CCCC2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2F)cc1
InChIInChI=1S/C25H25FN4O5S/c1-35-18-11-9-17(10-12-18)28-25(32)30-14-4-6-22(30)24(31)29-21-13-8-16(15-20(21)26)19-5-2-3-7-23(19)36(27,33)34/h2-3,5,7-13,15,22H,4,6,14H2,1H3,(H,28,32)(H,29,31)(H2,27,33,34)
InChIKeyCKSMADBNTANRQG-UHFFFAOYSA-N
XLogP3.78
TPSA130.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.56
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-1-N-(4-methoxyphenyl)pyrrolidine-1,2-dicarboxamide?
The IUPAC name of 2-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-1-N-(4-methoxyphenyl)pyrrolidine-1,2-dicarboxamide (CID 21025980) is 2-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-1-N-(4-methoxyphenyl)pyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for 2-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-1-N-(4-methoxyphenyl)pyrrolidine-1,2-dicarboxamide?
The canonical SMILES for 2-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-1-N-(4-methoxyphenyl)pyrrolidine-1,2-dicarboxamide is COc1ccc(NC(=O)N2CCCC2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2F)cc1.
What is the InChIKey of 2-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-1-N-(4-methoxyphenyl)pyrrolidine-1,2-dicarboxamide?
The InChIKey is CKSMADBNTANRQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O5S/c1-35-18-11-9-17(10-12-18)28-25(32)30-14-4-6-22(30)24(31)29-21-13-8-16(15-20(21)26)19-5-2-3-7-23(19)36(27,33)34/h2-3,5,7-13,15,22H,4,6,14H2,1H3,(H,28,32)(H,29,31)(H2,27,33,34).
What are the key properties of 2-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-1-N-(4-methoxyphenyl)pyrrolidine-1,2-dicarboxamide?
2-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-1-N-(4-methoxyphenyl)pyrrolidine-1,2-dicarboxamide has a molecular weight of 512.56 g/mol, XLogP of 3.78, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-1-N-(4-methoxyphenyl)pyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 21025980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).