N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-[(2-fluorophenyl)methyl]-4-methylbenzenesulfonamide

C33H34FN3O3S — CID 126063449

IUPACN-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-[(2-fluorophenyl)methyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)Cc2ccccc2F)cc1
InChIInChI=1S/C33H34FN3O3S/c1-26-16-18-30(19-17-26)41(39,40)37(24-29-14-8-9-15-31(29)34)25-32(38)35-20-22-36(23-21-35)33(27-10-4-2-5-11-27)28-12-6-3-7-13-28/h2-19,33H,20-25H2,1H3
InChIKeyTUIACBKJQAXCKT-UHFFFAOYSA-N
MW571.72 g/mol
LogP5.26
Rot. Bonds9

About N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-[(2-fluorophenyl)methyl]-4-methylbenzenesulfonamide

N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-[(2-fluorophenyl)methyl]-4-methylbenzenesulfonamide (PubChem CID 126063449) has the molecular formula C33H34FN3O3S and a molecular weight of 571.72 g/mol. Its IUPAC name is N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-[(2-fluorophenyl)methyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-[(2-fluorophenyl)methyl]-4-methylbenzenesulfonamide
PubChem CID126063449
Molecular FormulaC33H34FN3O3S
Molecular Weight571.72 g/mol
Exact Mass571.23
IUPAC NameN-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-[(2-fluorophenyl)methyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)Cc2ccccc2F)cc1
InChIInChI=1S/C33H34FN3O3S/c1-26-16-18-30(19-17-26)41(39,40)37(24-29-14-8-9-15-31(29)34)25-32(38)35-20-22-36(23-21-35)33(27-10-4-2-5-11-27)28-12-6-3-7-13-28/h2-19,33H,20-25H2,1H3
InChIKeyTUIACBKJQAXCKT-UHFFFAOYSA-N
XLogP5.26
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.72
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-4-chloro-N-[(2-fluorophenyl)methyl]benzenesulfonamide
CID 126067314
N-[(2-fluorophenyl)methyl]-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-methylbenzenesulfonamide
CID 2925890
N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-benzyl-4-chlorobenzenesulfonamide
CID 1002153
N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-4-fluoro-N-(4-methylphenyl)benzenesulfonamide
CID 51344904
N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-methylbenzenesulfonamide
CID 2941900
N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-(2-ethoxyphenyl)-4-methylbenzenesulfonamide
CID 51344223
N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-ethyl-4-methoxy-3-methylbenzenesulfonamide
CID 92645513
N-(4-fluorophenyl)-2-[(2-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-methylacetamide
CID 100792620
2-[(2-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(1S)-1-(4-methylsulfanylphenyl)ethyl]acetamide
CID 28545135
4-methyl-N-[(3-methylphenyl)methyl]-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide
CID 1301338
2-[(2-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(naphthalen-1-ylmethyl)acetamide
CID 100792569
N-[(2-chloro-6-fluorophenyl)methyl]-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-4-methylbenzenesulfonamide
CID 126069586

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-[(2-fluorophenyl)methyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-[(2-fluorophenyl)methyl]-4-methylbenzenesulfonamide (CID 126063449) is N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-[(2-fluorophenyl)methyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-[(2-fluorophenyl)methyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-[(2-fluorophenyl)methyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)Cc2ccccc2F)cc1.
What is the InChIKey of N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-[(2-fluorophenyl)methyl]-4-methylbenzenesulfonamide?
The InChIKey is TUIACBKJQAXCKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34FN3O3S/c1-26-16-18-30(19-17-26)41(39,40)37(24-29-14-8-9-15-31(29)34)25-32(38)35-20-22-36(23-21-35)33(27-10-4-2-5-11-27)28-12-6-3-7-13-28/h2-19,33H,20-25H2,1H3.
What are the key properties of N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-[(2-fluorophenyl)methyl]-4-methylbenzenesulfonamide?
N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-[(2-fluorophenyl)methyl]-4-methylbenzenesulfonamide has a molecular weight of 571.72 g/mol, XLogP of 5.26, 9 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]-N-[(2-fluorophenyl)methyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 126063449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).