N-(3,5-dimethylphenyl)-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]benzenesulfonamide

C26H29N3O4S — CID 4010850

IUPACN-(3,5-dimethylphenyl)-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]benzenesulfonamide
SMILESCc1cc(C)cc(NS(=O)(=O)c2ccc(OCC(=O)N3CCN(c4ccccc4)CC3)cc2)c1
InChIInChI=1S/C26H29N3O4S/c1-20-16-21(2)18-22(17-20)27-34(31,32)25-10-8-24(9-11-25)33-19-26(30)29-14-12-28(13-15-29)23-6-4-3-5-7-23/h3-11,16-18,27H,12-15,19H2,1-2H3
InChIKeyXXIWTJDKORKLLH-UHFFFAOYSA-N
MW479.60 g/mol
LogP3.83
Rot. Bonds7

About N-(3,5-dimethylphenyl)-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]benzenesulfonamide

N-(3,5-dimethylphenyl)-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]benzenesulfonamide (PubChem CID 4010850) has the molecular formula C26H29N3O4S and a molecular weight of 479.60 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]benzenesulfonamide.

Molecular Properties

Compound NameN-(3,5-dimethylphenyl)-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]benzenesulfonamide
PubChem CID4010850
Molecular FormulaC26H29N3O4S
Molecular Weight479.60 g/mol
Exact Mass479.19
IUPAC NameN-(3,5-dimethylphenyl)-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]benzenesulfonamide
SMILESCc1cc(C)cc(NS(=O)(=O)c2ccc(OCC(=O)N3CCN(c4ccccc4)CC3)cc2)c1
InChIInChI=1S/C26H29N3O4S/c1-20-16-21(2)18-22(17-20)27-34(31,32)25-10-8-24(9-11-25)33-19-26(30)29-14-12-28(13-15-29)23-6-4-3-5-7-23/h3-11,16-18,27H,12-15,19H2,1-2H3
InChIKeyXXIWTJDKORKLLH-UHFFFAOYSA-N
XLogP3.83
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.60
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclopentyl-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]benzenesulfonamide
CID 45374149
4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]-N-[(1S)-1-phenylethyl]benzenesulfonamide
CID 41140882
4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethoxy]-N-phenylbenzenesulfonamide
CID 45375502
4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy]-N-[(1R)-1-phenylethyl]benzenesulfonamide
CID 126149902
1-(4-phenylpiperazin-1-yl)-2-(2,4,6-trimethylphenoxy)ethanone
CID 2709723
4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]benzaldehyde
CID 2215551
3-methyl-N-(2-methylpropyl)-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]benzenesulfonamide
CID 2983724
2-(4-bromophenoxy)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 18120422
4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]-N-(2-phenylethyl)benzenesulfonamide
CID 2942380
N-[4-[4-[2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]acetyl]piperazin-1-yl]phenyl]benzenesulfonamide;hydrochloride
CID 19691093
2-phenoxy-1-[4-(4-phenoxyphenyl)piperazin-1-yl]ethanone
CID 113079212
4-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]-N-(2,5-dimethylphenyl)benzenesulfonamide
CID 126376520

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]benzenesulfonamide?
The IUPAC name of N-(3,5-dimethylphenyl)-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]benzenesulfonamide (CID 4010850) is N-(3,5-dimethylphenyl)-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]benzenesulfonamide.
What is the SMILES notation for N-(3,5-dimethylphenyl)-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]benzenesulfonamide?
The canonical SMILES for N-(3,5-dimethylphenyl)-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]benzenesulfonamide is Cc1cc(C)cc(NS(=O)(=O)c2ccc(OCC(=O)N3CCN(c4ccccc4)CC3)cc2)c1.
What is the InChIKey of N-(3,5-dimethylphenyl)-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]benzenesulfonamide?
The InChIKey is XXIWTJDKORKLLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4S/c1-20-16-21(2)18-22(17-20)27-34(31,32)25-10-8-24(9-11-25)33-19-26(30)29-14-12-28(13-15-29)23-6-4-3-5-7-23/h3-11,16-18,27H,12-15,19H2,1-2H3.
What are the key properties of N-(3,5-dimethylphenyl)-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]benzenesulfonamide?
N-(3,5-dimethylphenyl)-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]benzenesulfonamide has a molecular weight of 479.60 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethylphenyl)-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]benzenesulfonamide is sourced from PubChem (CID 4010850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).