N-[4-[4-(4-fluorobenzoyl)piperazin-1-yl]phenyl]-2-(4-methylphenyl)sulfonylacetamide

C26H26FN3O4S — CID 5036336

IUPACN-[4-[4-(4-fluorobenzoyl)piperazin-1-yl]phenyl]-2-(4-methylphenyl)sulfonylacetamide
SMILESCc1ccc(S(=O)(=O)CC(=O)Nc2ccc(N3CCN(C(=O)c4ccc(F)cc4)CC3)cc2)cc1
InChIInChI=1S/C26H26FN3O4S/c1-19-2-12-24(13-3-19)35(33,34)18-25(31)28-22-8-10-23(11-9-22)29-14-16-30(17-15-29)26(32)20-4-6-21(27)7-5-20/h2-13H,14-18H2,1H3,(H,28,31)
InChIKeyHVEVZXHFEZCVAW-UHFFFAOYSA-N
MW495.58 g/mol
LogP3.51
Rot. Bonds6

About N-[4-[4-(4-fluorobenzoyl)piperazin-1-yl]phenyl]-2-(4-methylphenyl)sulfonylacetamide

N-[4-[4-(4-fluorobenzoyl)piperazin-1-yl]phenyl]-2-(4-methylphenyl)sulfonylacetamide (PubChem CID 5036336) has the molecular formula C26H26FN3O4S and a molecular weight of 495.58 g/mol. Its IUPAC name is N-[4-[4-(4-fluorobenzoyl)piperazin-1-yl]phenyl]-2-(4-methylphenyl)sulfonylacetamide.

Molecular Properties

Compound NameN-[4-[4-(4-fluorobenzoyl)piperazin-1-yl]phenyl]-2-(4-methylphenyl)sulfonylacetamide
PubChem CID5036336
Molecular FormulaC26H26FN3O4S
Molecular Weight495.58 g/mol
Exact Mass495.16
IUPAC NameN-[4-[4-(4-fluorobenzoyl)piperazin-1-yl]phenyl]-2-(4-methylphenyl)sulfonylacetamide
SMILESCc1ccc(S(=O)(=O)CC(=O)Nc2ccc(N3CCN(C(=O)c4ccc(F)cc4)CC3)cc2)cc1
InChIInChI=1S/C26H26FN3O4S/c1-19-2-12-24(13-3-19)35(33,34)18-25(31)28-22-8-10-23(11-9-22)29-14-16-30(17-15-29)26(32)20-4-6-21(27)7-5-20/h2-13H,14-18H2,1H3,(H,28,31)
InChIKeyHVEVZXHFEZCVAW-UHFFFAOYSA-N
XLogP3.51
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 53.51
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

4-fluoro-N-[2-[4-[4-(4-methylbenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-propan-2-ylbenzamide
CID 42676286
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(4-methylphenyl)sulfonylethanone
CID 6459911
N-[4-[4-(4-methylphenyl)piperazine-1-carbonyl]phenyl]acetamide
CID 71822640
[4-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]urea
CID 46697484
N-(4-fluorophenyl)-2-(4-fluorophenyl)sulfonylacetamide
CID 7544878
2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide
CID 3889267
2-[(4-fluorophenyl)methyl-(propan-2-ylcarbamoyl)amino]-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide
CID 42676775
N-[(4-fluorophenyl)methyl]-4-methoxy-N-[2-[4-[4-(4-methylbenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]benzamide
CID 42676324
[4-(4-fluorophenyl)piperazin-1-yl]-[1-(4-methylbenzoyl)piperidin-4-yl]methanone
CID 126023047
4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-N,N-dimethylbenzenesulfonamide
CID 1262123
[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]thiourea
CID 50896011
N-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]-4-fluorobenzamide
CID 17050565

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(4-fluorobenzoyl)piperazin-1-yl]phenyl]-2-(4-methylphenyl)sulfonylacetamide?
The IUPAC name of N-[4-[4-(4-fluorobenzoyl)piperazin-1-yl]phenyl]-2-(4-methylphenyl)sulfonylacetamide (CID 5036336) is N-[4-[4-(4-fluorobenzoyl)piperazin-1-yl]phenyl]-2-(4-methylphenyl)sulfonylacetamide.
What is the SMILES notation for N-[4-[4-(4-fluorobenzoyl)piperazin-1-yl]phenyl]-2-(4-methylphenyl)sulfonylacetamide?
The canonical SMILES for N-[4-[4-(4-fluorobenzoyl)piperazin-1-yl]phenyl]-2-(4-methylphenyl)sulfonylacetamide is Cc1ccc(S(=O)(=O)CC(=O)Nc2ccc(N3CCN(C(=O)c4ccc(F)cc4)CC3)cc2)cc1.
What is the InChIKey of N-[4-[4-(4-fluorobenzoyl)piperazin-1-yl]phenyl]-2-(4-methylphenyl)sulfonylacetamide?
The InChIKey is HVEVZXHFEZCVAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O4S/c1-19-2-12-24(13-3-19)35(33,34)18-25(31)28-22-8-10-23(11-9-22)29-14-16-30(17-15-29)26(32)20-4-6-21(27)7-5-20/h2-13H,14-18H2,1H3,(H,28,31).
What are the key properties of N-[4-[4-(4-fluorobenzoyl)piperazin-1-yl]phenyl]-2-(4-methylphenyl)sulfonylacetamide?
N-[4-[4-(4-fluorobenzoyl)piperazin-1-yl]phenyl]-2-(4-methylphenyl)sulfonylacetamide has a molecular weight of 495.58 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(4-fluorobenzoyl)piperazin-1-yl]phenyl]-2-(4-methylphenyl)sulfonylacetamide is sourced from PubChem (CID 5036336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).