5-(2,5-dichlorophenyl)-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]furan-2-carboxamide

C22H21Cl2N3O4S — CID 17118271

IUPAC5-(2,5-dichlorophenyl)-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]furan-2-carboxamide
SMILESCS(=O)(=O)N1CCN(c2ccc(NC(=O)c3ccc(-c4cc(Cl)ccc4Cl)o3)cc2)CC1
InChIInChI=1S/C22H21Cl2N3O4S/c1-32(29,30)27-12-10-26(11-13-27)17-5-3-16(4-6-17)25-22(28)21-9-8-20(31-21)18-14-15(23)2-7-19(18)24/h2-9,14H,10-13H2,1H3,(H,25,28)
InChIKeyBRGULFSNJLXIPX-UHFFFAOYSA-N
MW494.40 g/mol
LogP4.59
Rot. Bonds5

About 5-(2,5-dichlorophenyl)-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]furan-2-carboxamide

5-(2,5-dichlorophenyl)-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]furan-2-carboxamide (PubChem CID 17118271) has the molecular formula C22H21Cl2N3O4S and a molecular weight of 494.40 g/mol. Its IUPAC name is 5-(2,5-dichlorophenyl)-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-(2,5-dichlorophenyl)-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]furan-2-carboxamide
PubChem CID17118271
Molecular FormulaC22H21Cl2N3O4S
Molecular Weight494.40 g/mol
Exact Mass493.06
IUPAC Name5-(2,5-dichlorophenyl)-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]furan-2-carboxamide
SMILESCS(=O)(=O)N1CCN(c2ccc(NC(=O)c3ccc(-c4cc(Cl)ccc4Cl)o3)cc2)CC1
InChIInChI=1S/C22H21Cl2N3O4S/c1-32(29,30)27-12-10-26(11-13-27)17-5-3-16(4-6-17)25-22(28)21-9-8-20(31-21)18-14-15(23)2-7-19(18)24/h2-9,14H,10-13H2,1H3,(H,25,28)
InChIKeyBRGULFSNJLXIPX-UHFFFAOYSA-N
XLogP4.59
TPSA82.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.40
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

5-(2,5-dichlorophenyl)-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]furan-2-carboxamide
CID 17335316
5-(2,4-dichlorophenyl)-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]furan-2-carboxamide
CID 17335297
N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]-5-(2-chlorophenyl)furan-2-carboxamide
CID 17092847
5-(2,5-dichlorophenyl)-N-[4-(methylcarbamoyl)phenyl]furan-2-carboxamide
CID 9091487
N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide
CID 17092855
3,6-dichloro-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1-benzothiophene-2-carboxamide
CID 2004246
2-chloro-4-methyl-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]benzamide
CID 1396003
N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 17318331
5-(2,3-dichlorophenyl)-N-(4-piperidin-1-ylphenyl)furan-2-carboxamide
CID 5070053
5-(3-chlorophenyl)-N-[4-(4-ethylpiperazin-1-yl)phenyl]furan-2-carboxamide
CID 22775537
N-(3-acetylphenyl)-5-(2,5-dichlorophenyl)furan-2-carboxamide
CID 2892817
N-[4-[[5-(2,5-dichlorophenyl)furan-2-carbonyl]amino]phenyl]-1-benzofuran-2-carboxamide
CID 17117653

Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dichlorophenyl)-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]furan-2-carboxamide?
The IUPAC name of 5-(2,5-dichlorophenyl)-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]furan-2-carboxamide (CID 17118271) is 5-(2,5-dichlorophenyl)-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]furan-2-carboxamide.
What is the SMILES notation for 5-(2,5-dichlorophenyl)-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]furan-2-carboxamide?
The canonical SMILES for 5-(2,5-dichlorophenyl)-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]furan-2-carboxamide is CS(=O)(=O)N1CCN(c2ccc(NC(=O)c3ccc(-c4cc(Cl)ccc4Cl)o3)cc2)CC1.
What is the InChIKey of 5-(2,5-dichlorophenyl)-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]furan-2-carboxamide?
The InChIKey is BRGULFSNJLXIPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N3O4S/c1-32(29,30)27-12-10-26(11-13-27)17-5-3-16(4-6-17)25-22(28)21-9-8-20(31-21)18-14-15(23)2-7-19(18)24/h2-9,14H,10-13H2,1H3,(H,25,28).
What are the key properties of 5-(2,5-dichlorophenyl)-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]furan-2-carboxamide?
5-(2,5-dichlorophenyl)-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]furan-2-carboxamide has a molecular weight of 494.40 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dichlorophenyl)-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]furan-2-carboxamide is sourced from PubChem (CID 17118271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).