N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-4-fluoro-N-(4-methylphenyl)benzenesulfonamide

C32H32FN3O3S — CID 51344904

IUPACN-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-4-fluoro-N-(4-methylphenyl)benzenesulfonamide
SMILESCc1ccc(N(CC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)S(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C32H32FN3O3S/c1-25-12-16-29(17-13-25)36(40(38,39)30-18-14-28(33)15-19-30)24-31(37)34-20-22-35(23-21-34)32(26-8-4-2-5-9-26)27-10-6-3-7-11-27/h2-19,32H,20-24H2,1H3
InChIKeyACKKTCUABVXLDY-UHFFFAOYSA-N
MW557.69 g/mol
LogP5.26
Rot. Bonds8

About N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-4-fluoro-N-(4-methylphenyl)benzenesulfonamide

N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-4-fluoro-N-(4-methylphenyl)benzenesulfonamide (PubChem CID 51344904) has the molecular formula C32H32FN3O3S and a molecular weight of 557.69 g/mol. Its IUPAC name is N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-4-fluoro-N-(4-methylphenyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-4-fluoro-N-(4-methylphenyl)benzenesulfonamide
PubChem CID51344904
Molecular FormulaC32H32FN3O3S
Molecular Weight557.69 g/mol
Exact Mass557.21
IUPAC NameN-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-4-fluoro-N-(4-methylphenyl)benzenesulfonamide
SMILESCc1ccc(N(CC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)S(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C32H32FN3O3S/c1-25-12-16-29(17-13-25)36(40(38,39)30-18-14-28(33)15-19-30)24-31(37)34-20-22-35(23-21-34)32(26-8-4-2-5-9-26)27-10-6-3-7-11-27/h2-19,32H,20-24H2,1H3
InChIKeyACKKTCUABVXLDY-UHFFFAOYSA-N
XLogP5.26
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.69
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-fluorophenyl)-4-methyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide
CID 1009849
N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-(2-ethoxyphenyl)-4-methylbenzenesulfonamide
CID 51344223
N-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-4-fluoro-N-(4-methylphenyl)benzenesulfonamide
CID 2950979
N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-[(2-fluorophenyl)methyl]-4-methylbenzenesulfonamide
CID 126063449
N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-4-methoxy-3-methyl-N-phenylbenzenesulfonamide
CID 43899977
N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-(3,4-dichlorophenyl)benzenesulfonamide
CID 51345016
2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)-N-[(1S)-1-phenylethyl]acetamide
CID 2262069
4-methyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-N-(4-propan-2-ylphenyl)benzenesulfonamide
CID 1000960
N-(4-fluorophenyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 1134605
N-[4-(4-benzhydrylpiperazin-1-yl)-4-oxobutyl]-N-(4-fluorophenyl)methanesulfonamide
CID 21368140
4-methyl-N-(2-morpholin-4-yl-2-oxoethyl)-N-phenylbenzenesulfonamide
CID 4525809
N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-methylbenzenesulfonamide
CID 2941900

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-4-fluoro-N-(4-methylphenyl)benzenesulfonamide?
The IUPAC name of N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-4-fluoro-N-(4-methylphenyl)benzenesulfonamide (CID 51344904) is N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-4-fluoro-N-(4-methylphenyl)benzenesulfonamide.
What is the SMILES notation for N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-4-fluoro-N-(4-methylphenyl)benzenesulfonamide?
The canonical SMILES for N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-4-fluoro-N-(4-methylphenyl)benzenesulfonamide is Cc1ccc(N(CC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)S(=O)(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-4-fluoro-N-(4-methylphenyl)benzenesulfonamide?
The InChIKey is ACKKTCUABVXLDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32FN3O3S/c1-25-12-16-29(17-13-25)36(40(38,39)30-18-14-28(33)15-19-30)24-31(37)34-20-22-35(23-21-34)32(26-8-4-2-5-9-26)27-10-6-3-7-11-27/h2-19,32H,20-24H2,1H3.
What are the key properties of N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-4-fluoro-N-(4-methylphenyl)benzenesulfonamide?
N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-4-fluoro-N-(4-methylphenyl)benzenesulfonamide has a molecular weight of 557.69 g/mol, XLogP of 5.26, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-4-fluoro-N-(4-methylphenyl)benzenesulfonamide is sourced from PubChem (CID 51344904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).