N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]-2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide

C33H32F2N4O4S — CID 42676849

IUPACN-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]-2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4F)CC3)cc2)Cc2ccc(F)cc2)cc1
InChIInChI=1S/C33H32F2N4O4S/c1-24-6-16-29(17-7-24)44(42,43)39(22-25-8-10-26(34)11-9-25)23-32(40)36-27-12-14-28(15-13-27)37-18-20-38(21-19-37)33(41)30-4-2-3-5-31(30)35/h2-17H,18-23H2,1H3,(H,36,40)
InChIKeyPSVCVVVKOMXGDT-UHFFFAOYSA-N
MW618.71 g/mol
LogP5.07
Rot. Bonds9

About N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]-2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide

N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]-2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide (PubChem CID 42676849) has the molecular formula C33H32F2N4O4S and a molecular weight of 618.71 g/mol. Its IUPAC name is N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]-2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide.

Molecular Properties

Compound NameN-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]-2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
PubChem CID42676849
Molecular FormulaC33H32F2N4O4S
Molecular Weight618.71 g/mol
Exact Mass618.21
IUPAC NameN-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]-2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4F)CC3)cc2)Cc2ccc(F)cc2)cc1
InChIInChI=1S/C33H32F2N4O4S/c1-24-6-16-29(17-7-24)44(42,43)39(22-25-8-10-26(34)11-9-25)23-32(40)36-27-12-14-28(15-13-27)37-18-20-38(21-19-37)33(41)30-4-2-3-5-31(30)35/h2-17H,18-23H2,1H3,(H,36,40)
InChIKeyPSVCVVVKOMXGDT-UHFFFAOYSA-N
XLogP5.07
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.71
LogP ≤ 55.07
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

N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]-2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetamide
CID 42676850
2-[(4-chlorophenyl)sulfonyl-(2-methoxyethyl)amino]-N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]acetamide
CID 42676841
2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(4-fluorophenyl)acetamide
CID 987006
2-[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-(4-fluorophenyl)acetamide
CID 1324652
2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(4-phenoxyphenyl)acetamide
CID 126068032
2-[4-[[2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]phenyl]acetamide
CID 100793272
N-(3-chloro-4-methylphenyl)-2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 126065991
N-(4-ethoxyphenyl)-2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 126063548
2-[benzenesulfonyl(benzyl)amino]-N-(4-methylphenyl)acetamide
CID 2854852
2-[benzyl-(4-fluorophenyl)sulfonylamino]-N-phenylacetamide
CID 23913704
2-[[4-(diethylsulfamoyl)phenyl]sulfonyl-[(4-fluorophenyl)methyl]amino]-N-phenylacetamide
CID 1435666
2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 53279235

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]-2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide?
The IUPAC name of N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]-2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide (CID 42676849) is N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]-2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide.
What is the SMILES notation for N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]-2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide?
The canonical SMILES for N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]-2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide is Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4F)CC3)cc2)Cc2ccc(F)cc2)cc1.
What is the InChIKey of N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]-2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide?
The InChIKey is PSVCVVVKOMXGDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F2N4O4S/c1-24-6-16-29(17-7-24)44(42,43)39(22-25-8-10-26(34)11-9-25)23-32(40)36-27-12-14-28(15-13-27)37-18-20-38(21-19-37)33(41)30-4-2-3-5-31(30)35/h2-17H,18-23H2,1H3,(H,36,40).
What are the key properties of N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]-2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide?
N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]-2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide has a molecular weight of 618.71 g/mol, XLogP of 5.07, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]-2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide is sourced from PubChem (CID 42676849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).