2-[(4-fluorophenyl)methyl-methylsulfonylamino]-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide

C21H27FN4O5S2 — CID 99967521

IUPAC2-[(4-fluorophenyl)methyl-methylsulfonylamino]-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide
SMILESCN1CCN(S(=O)(=O)c2ccc(NC(=O)CN(Cc3ccc(F)cc3)S(C)(=O)=O)cc2)CC1
InChIInChI=1S/C21H27FN4O5S2/c1-24-11-13-25(14-12-24)33(30,31)20-9-7-19(8-10-20)23-21(27)16-26(32(2,28)29)15-17-3-5-18(22)6-4-17/h3-10H,11-16H2,1-2H3,(H,23,27)
InChIKeyBJARQTWAPQTACA-UHFFFAOYSA-N
MW498.60 g/mol
LogP1.16
Rot. Bonds8

About 2-[(4-fluorophenyl)methyl-methylsulfonylamino]-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide

2-[(4-fluorophenyl)methyl-methylsulfonylamino]-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide (PubChem CID 99967521) has the molecular formula C21H27FN4O5S2 and a molecular weight of 498.60 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl-methylsulfonylamino]-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl-methylsulfonylamino]-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide
PubChem CID99967521
Molecular FormulaC21H27FN4O5S2
Molecular Weight498.60 g/mol
Exact Mass498.14
IUPAC Name2-[(4-fluorophenyl)methyl-methylsulfonylamino]-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide
SMILESCN1CCN(S(=O)(=O)c2ccc(NC(=O)CN(Cc3ccc(F)cc3)S(C)(=O)=O)cc2)CC1
InChIInChI=1S/C21H27FN4O5S2/c1-24-11-13-25(14-12-24)33(30,31)20-9-7-19(8-10-20)23-21(27)16-26(32(2,28)29)15-17-3-5-18(22)6-4-17/h3-10H,11-16H2,1-2H3,(H,23,27)
InChIKeyBJARQTWAPQTACA-UHFFFAOYSA-N
XLogP1.16
TPSA107.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.60
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-ethoxyphenyl)-2-[(4-fluorophenyl)methyl-methylsulfonylamino]acetamide
CID 113151047
2-[cyclohexyl-(4-fluorophenyl)sulfonylamino]-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide
CID 99967182
2-[benzyl(methylsulfonyl)amino]-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]acetamide
CID 99967333
2-[(4-ethylphenyl)methyl-methylamino]-N-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 8907976
2-[(4-bromophenyl)methyl-methylamino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 2698720
2-[[4-(cyclopropylsulfamoyl)phenyl]sulfonyl-[(4-fluorophenyl)methyl]amino]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 3213086
N-(4-ethylphenyl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 8747486
N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide
CID 764494
2-chloro-4,5-difluoro-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]benzamide
CID 34071219
N-[4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]sulfonylphenyl]acetamide
CID 2902107
N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide;hydrate
CID 139066606
2-[(2-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide
CID 99967215

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl-methylsulfonylamino]-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide?
The IUPAC name of 2-[(4-fluorophenyl)methyl-methylsulfonylamino]-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide (CID 99967521) is 2-[(4-fluorophenyl)methyl-methylsulfonylamino]-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl-methylsulfonylamino]-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide?
The canonical SMILES for 2-[(4-fluorophenyl)methyl-methylsulfonylamino]-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide is CN1CCN(S(=O)(=O)c2ccc(NC(=O)CN(Cc3ccc(F)cc3)S(C)(=O)=O)cc2)CC1.
What is the InChIKey of 2-[(4-fluorophenyl)methyl-methylsulfonylamino]-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide?
The InChIKey is BJARQTWAPQTACA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O5S2/c1-24-11-13-25(14-12-24)33(30,31)20-9-7-19(8-10-20)23-21(27)16-26(32(2,28)29)15-17-3-5-18(22)6-4-17/h3-10H,11-16H2,1-2H3,(H,23,27).
What are the key properties of 2-[(4-fluorophenyl)methyl-methylsulfonylamino]-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide?
2-[(4-fluorophenyl)methyl-methylsulfonylamino]-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide has a molecular weight of 498.60 g/mol, XLogP of 1.16, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl-methylsulfonylamino]-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide is sourced from PubChem (CID 99967521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).