2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide

C26H29FN4O3S — CID 53279235

IUPAC2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
SMILESCc1ccc(N(CC(=O)Nc2ccc(N3CCN(C)CC3)cc2)S(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C26H29FN4O3S/c1-20-3-9-24(10-4-20)31(35(33,34)25-13-5-21(27)6-14-25)19-26(32)28-22-7-11-23(12-8-22)30-17-15-29(2)16-18-30/h3-14H,15-19H2,1-2H3,(H,28,32)
InChIKeyRQWAQNJZTSXONO-UHFFFAOYSA-N
MW496.61 g/mol
LogP3.72
Rot. Bonds7

About 2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide

2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide (PubChem CID 53279235) has the molecular formula C26H29FN4O3S and a molecular weight of 496.61 g/mol. Its IUPAC name is 2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
PubChem CID53279235
Molecular FormulaC26H29FN4O3S
Molecular Weight496.61 g/mol
Exact Mass496.19
IUPAC Name2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
SMILESCc1ccc(N(CC(=O)Nc2ccc(N3CCN(C)CC3)cc2)S(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C26H29FN4O3S/c1-20-3-9-24(10-4-20)31(35(33,34)25-13-5-21(27)6-14-25)19-26(32)28-22-7-11-23(12-8-22)30-17-15-29(2)16-18-30/h3-14H,15-19H2,1-2H3,(H,28,32)
InChIKeyRQWAQNJZTSXONO-UHFFFAOYSA-N
XLogP3.72
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 53.72
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

2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)-N-(4-methylphenyl)acetamide
CID 1361908
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 53279448
2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 126262098
2-(N-(4-fluorophenyl)sulfonylanilino)-N-(4-piperidin-1-ylphenyl)acetamide
CID 100511409
2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 53280357
2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)-N-(4-morpholin-4-ylphenyl)acetamide
CID 100519821
2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)-N-(4-morpholin-4-ylphenyl)acetamide
CID 100519754
2-(N-(4-methoxyphenyl)sulfonylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 53279102
N-(4-fluorophenyl)-2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 2279426
N-(3,4-difluorophenyl)-2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetamide
CID 53279104
N-(4-fluorophenyl)-4-methyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide
CID 1009849
N-(4-ethoxyphenyl)-2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 978482

Frequently Asked Questions

What is the IUPAC name of 2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide?
The IUPAC name of 2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide (CID 53279235) is 2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide.
What is the SMILES notation for 2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide?
The canonical SMILES for 2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide is Cc1ccc(N(CC(=O)Nc2ccc(N3CCN(C)CC3)cc2)S(=O)(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of 2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide?
The InChIKey is RQWAQNJZTSXONO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O3S/c1-20-3-9-24(10-4-20)31(35(33,34)25-13-5-21(27)6-14-25)19-26(32)28-22-7-11-23(12-8-22)30-17-15-29(2)16-18-30/h3-14H,15-19H2,1-2H3,(H,28,32).
What are the key properties of 2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide?
2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide has a molecular weight of 496.61 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide is sourced from PubChem (CID 53279235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).