2,4,6-trimethyl-N-[2-oxo-2-[4-(3,4,5-trichlorophenyl)piperazin-1-yl]ethyl]-N-(2-phenylethyl)benzenesulfonamide

C29H32Cl3N3O3S — CID 166345157

IUPAC2,4,6-trimethyl-N-[2-oxo-2-[4-(3,4,5-trichlorophenyl)piperazin-1-yl]ethyl]-N-(2-phenylethyl)benzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)N(CCc2ccccc2)CC(=O)N2CCN(c3cc(Cl)c(Cl)c(Cl)c3)CC2)c(C)c1
InChIInChI=1S/C29H32Cl3N3O3S/c1-20-15-21(2)29(22(3)16-20)39(37,38)35(10-9-23-7-5-4-6-8-23)19-27(36)34-13-11-33(12-14-34)24-17-25(30)28(32)26(31)18-24/h4-8,15-18H,9-14,19H2,1-3H3
InChIKeyDPJYPSYSEZVFOR-UHFFFAOYSA-N
MW609.02 g/mol
LogP6.15
Rot. Bonds8

About 2,4,6-trimethyl-N-[2-oxo-2-[4-(3,4,5-trichlorophenyl)piperazin-1-yl]ethyl]-N-(2-phenylethyl)benzenesulfonamide

2,4,6-trimethyl-N-[2-oxo-2-[4-(3,4,5-trichlorophenyl)piperazin-1-yl]ethyl]-N-(2-phenylethyl)benzenesulfonamide (PubChem CID 166345157) has the molecular formula C29H32Cl3N3O3S and a molecular weight of 609.02 g/mol. Its IUPAC name is 2,4,6-trimethyl-N-[2-oxo-2-[4-(3,4,5-trichlorophenyl)piperazin-1-yl]ethyl]-N-(2-phenylethyl)benzenesulfonamide.

Molecular Properties

Compound Name2,4,6-trimethyl-N-[2-oxo-2-[4-(3,4,5-trichlorophenyl)piperazin-1-yl]ethyl]-N-(2-phenylethyl)benzenesulfonamide
PubChem CID166345157
Molecular FormulaC29H32Cl3N3O3S
Molecular Weight609.02 g/mol
Exact Mass607.12
IUPAC Name2,4,6-trimethyl-N-[2-oxo-2-[4-(3,4,5-trichlorophenyl)piperazin-1-yl]ethyl]-N-(2-phenylethyl)benzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)N(CCc2ccccc2)CC(=O)N2CCN(c3cc(Cl)c(Cl)c(Cl)c3)CC2)c(C)c1
InChIInChI=1S/C29H32Cl3N3O3S/c1-20-15-21(2)29(22(3)16-20)39(37,38)35(10-9-23-7-5-4-6-8-23)19-27(36)34-13-11-33(12-14-34)24-17-25(30)28(32)26(31)18-24/h4-8,15-18H,9-14,19H2,1-3H3
InChIKeyDPJYPSYSEZVFOR-UHFFFAOYSA-N
XLogP6.15
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.02
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-2,4,6-trimethyl-N-(2-phenylethyl)benzenesulfonamide
CID 21373112
2-[2-phenylethyl-(2,4,6-trimethylphenyl)sulfonylamino]acetate
CID 2202483
2,4-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)-N-(2-phenylethyl)benzenesulfonamide
CID 50788654
N-(3-chloro-4-methylphenyl)-2-[2-phenylethyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide
CID 126371884
N,N-diethyl-2-[2-phenylethyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide
CID 21373099
N-methyl-2-[2-phenylethyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide
CID 989293
N-(3,4-dimethylphenyl)-N-methyl-2-[2-phenylethyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide
CID 100795039
N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N-[(4-chlorophenyl)methyl]-2,4,6-trimethylbenzenesulfonamide
CID 21373380
ethyl 4-[2-[(2,5-dichlorophenyl)sulfonyl-(2-phenylethyl)amino]acetyl]piperazine-1-carboxylate
CID 126018420
N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-N-(2-phenylethyl)benzenesulfonamide
CID 45374408
N-[(3,4-dichlorophenyl)methyl]-N-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-2,4,6-trimethylbenzenesulfonamide
CID 21373537
N-[2-(azepan-1-yl)-2-oxoethyl]-4-methyl-N-(2-phenylethyl)benzenesulfonamide
CID 1208474

Frequently Asked Questions

What is the IUPAC name of 2,4,6-trimethyl-N-[2-oxo-2-[4-(3,4,5-trichlorophenyl)piperazin-1-yl]ethyl]-N-(2-phenylethyl)benzenesulfonamide?
The IUPAC name of 2,4,6-trimethyl-N-[2-oxo-2-[4-(3,4,5-trichlorophenyl)piperazin-1-yl]ethyl]-N-(2-phenylethyl)benzenesulfonamide (CID 166345157) is 2,4,6-trimethyl-N-[2-oxo-2-[4-(3,4,5-trichlorophenyl)piperazin-1-yl]ethyl]-N-(2-phenylethyl)benzenesulfonamide.
What is the SMILES notation for 2,4,6-trimethyl-N-[2-oxo-2-[4-(3,4,5-trichlorophenyl)piperazin-1-yl]ethyl]-N-(2-phenylethyl)benzenesulfonamide?
The canonical SMILES for 2,4,6-trimethyl-N-[2-oxo-2-[4-(3,4,5-trichlorophenyl)piperazin-1-yl]ethyl]-N-(2-phenylethyl)benzenesulfonamide is Cc1cc(C)c(S(=O)(=O)N(CCc2ccccc2)CC(=O)N2CCN(c3cc(Cl)c(Cl)c(Cl)c3)CC2)c(C)c1.
What is the InChIKey of 2,4,6-trimethyl-N-[2-oxo-2-[4-(3,4,5-trichlorophenyl)piperazin-1-yl]ethyl]-N-(2-phenylethyl)benzenesulfonamide?
The InChIKey is DPJYPSYSEZVFOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32Cl3N3O3S/c1-20-15-21(2)29(22(3)16-20)39(37,38)35(10-9-23-7-5-4-6-8-23)19-27(36)34-13-11-33(12-14-34)24-17-25(30)28(32)26(31)18-24/h4-8,15-18H,9-14,19H2,1-3H3.
What are the key properties of 2,4,6-trimethyl-N-[2-oxo-2-[4-(3,4,5-trichlorophenyl)piperazin-1-yl]ethyl]-N-(2-phenylethyl)benzenesulfonamide?
2,4,6-trimethyl-N-[2-oxo-2-[4-(3,4,5-trichlorophenyl)piperazin-1-yl]ethyl]-N-(2-phenylethyl)benzenesulfonamide has a molecular weight of 609.02 g/mol, XLogP of 6.15, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trimethyl-N-[2-oxo-2-[4-(3,4,5-trichlorophenyl)piperazin-1-yl]ethyl]-N-(2-phenylethyl)benzenesulfonamide is sourced from PubChem (CID 166345157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).