4-(4-chlorophenyl)sulfonyl-1-N-(4-fluorophenyl)-3-N-[(3-methoxyphenyl)methyl]piperazine-1,3-dicarboxamide

C26H26ClFN4O5S — CID 134085217

IUPAC4-(4-chlorophenyl)sulfonyl-1-N-(4-fluorophenyl)-3-N-[(3-methoxyphenyl)methyl]piperazine-1,3-dicarboxamide
SMILESCOc1cccc(CNC(=O)C2CN(C(=O)Nc3ccc(F)cc3)CCN2S(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C26H26ClFN4O5S/c1-37-22-4-2-3-18(15-22)16-29-25(33)24-17-31(26(34)30-21-9-7-20(28)8-10-21)13-14-32(24)38(35,36)23-11-5-19(27)6-12-23/h2-12,15,24H,13-14,16-17H2,1H3,(H,29,33)(H,30,34)
InChIKeyQJKXMRKMJPUHHZ-UHFFFAOYSA-N
MW561.04 g/mol
LogP3.71
Rot. Bonds7

About 4-(4-chlorophenyl)sulfonyl-1-N-(4-fluorophenyl)-3-N-[(3-methoxyphenyl)methyl]piperazine-1,3-dicarboxamide

4-(4-chlorophenyl)sulfonyl-1-N-(4-fluorophenyl)-3-N-[(3-methoxyphenyl)methyl]piperazine-1,3-dicarboxamide (PubChem CID 134085217) has the molecular formula C26H26ClFN4O5S and a molecular weight of 561.04 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfonyl-1-N-(4-fluorophenyl)-3-N-[(3-methoxyphenyl)methyl]piperazine-1,3-dicarboxamide.

Molecular Properties

Compound Name4-(4-chlorophenyl)sulfonyl-1-N-(4-fluorophenyl)-3-N-[(3-methoxyphenyl)methyl]piperazine-1,3-dicarboxamide
PubChem CID134085217
Molecular FormulaC26H26ClFN4O5S
Molecular Weight561.04 g/mol
Exact Mass560.13
IUPAC Name4-(4-chlorophenyl)sulfonyl-1-N-(4-fluorophenyl)-3-N-[(3-methoxyphenyl)methyl]piperazine-1,3-dicarboxamide
SMILESCOc1cccc(CNC(=O)C2CN(C(=O)Nc3ccc(F)cc3)CCN2S(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C26H26ClFN4O5S/c1-37-22-4-2-3-18(15-22)16-29-25(33)24-17-31(26(34)30-21-9-7-20(28)8-10-21)13-14-32(24)38(35,36)23-11-5-19(27)6-12-23/h2-12,15,24H,13-14,16-17H2,1H3,(H,29,33)(H,30,34)
InChIKeyQJKXMRKMJPUHHZ-UHFFFAOYSA-N
XLogP3.71
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.04
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-(4-chlorophenyl)sulfonyl-1-N-(4-fluorophenyl)-3-N-[(3-methoxyphenyl)methyl]piperazine-1,3-dicarboxamide with MolForge

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Related Compounds

methyl 4-[[4-(4-fluorophenyl)sulfonyl-3-[(3-methoxyphenyl)methylcarbamoyl]piperazine-1-carbonyl]amino]benzoate
CID 134085045
methyl 4-[[4-(4-chlorophenyl)sulfonyl-3-[(3-methoxyphenyl)methylcarbamoyl]piperazine-1-carbonyl]amino]benzoate
CID 134085101
N-[(3-chloro-5-methoxyphenyl)methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 70941321
methyl 4-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-3-[(3-methoxyphenyl)methylcarbamoyl]piperazine-1-carbonyl]amino]benzoate
CID 134085049
4-(4-fluorophenyl)sulfonyl-3-N-(2-methoxyethyl)-1-N-(4-methylphenyl)piperazine-1,3-dicarboxamide
CID 134084984
1-(4-chlorophenyl)sulfonyl-N-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 3192910
1-(4-fluorophenyl)sulfonyl-N-[[3-(4-methoxyphenyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 75298437
(2S)-N-[[3-[(3,4-difluorophenyl)methoxy]phenyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 118413755
4-(4-fluorophenyl)sulfonyl-3-N-methyl-1-N-(4-methylphenyl)piperazine-1,3-dicarboxamide
CID 134084972
3-N-benzyl-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1-N-(4-fluorophenyl)piperazine-1,3-dicarboxamide
CID 134085199
(2S)-N-[(4-chlorophenyl)methyl]-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 2311229
(2S)-1-(4-chlorophenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 1468641

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)sulfonyl-1-N-(4-fluorophenyl)-3-N-[(3-methoxyphenyl)methyl]piperazine-1,3-dicarboxamide?
The IUPAC name of 4-(4-chlorophenyl)sulfonyl-1-N-(4-fluorophenyl)-3-N-[(3-methoxyphenyl)methyl]piperazine-1,3-dicarboxamide (CID 134085217) is 4-(4-chlorophenyl)sulfonyl-1-N-(4-fluorophenyl)-3-N-[(3-methoxyphenyl)methyl]piperazine-1,3-dicarboxamide.
What is the SMILES notation for 4-(4-chlorophenyl)sulfonyl-1-N-(4-fluorophenyl)-3-N-[(3-methoxyphenyl)methyl]piperazine-1,3-dicarboxamide?
The canonical SMILES for 4-(4-chlorophenyl)sulfonyl-1-N-(4-fluorophenyl)-3-N-[(3-methoxyphenyl)methyl]piperazine-1,3-dicarboxamide is COc1cccc(CNC(=O)C2CN(C(=O)Nc3ccc(F)cc3)CCN2S(=O)(=O)c2ccc(Cl)cc2)c1.
What is the InChIKey of 4-(4-chlorophenyl)sulfonyl-1-N-(4-fluorophenyl)-3-N-[(3-methoxyphenyl)methyl]piperazine-1,3-dicarboxamide?
The InChIKey is QJKXMRKMJPUHHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClFN4O5S/c1-37-22-4-2-3-18(15-22)16-29-25(33)24-17-31(26(34)30-21-9-7-20(28)8-10-21)13-14-32(24)38(35,36)23-11-5-19(27)6-12-23/h2-12,15,24H,13-14,16-17H2,1H3,(H,29,33)(H,30,34).
What are the key properties of 4-(4-chlorophenyl)sulfonyl-1-N-(4-fluorophenyl)-3-N-[(3-methoxyphenyl)methyl]piperazine-1,3-dicarboxamide?
4-(4-chlorophenyl)sulfonyl-1-N-(4-fluorophenyl)-3-N-[(3-methoxyphenyl)methyl]piperazine-1,3-dicarboxamide has a molecular weight of 561.04 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)sulfonyl-1-N-(4-fluorophenyl)-3-N-[(3-methoxyphenyl)methyl]piperazine-1,3-dicarboxamide is sourced from PubChem (CID 134085217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).