4-methoxy-N-[2-(5-methoxynaphthalen-1-yl)ethyl]-3-[4-(2,2,2-trichloroacetyl)piperazin-1-yl]benzenesulfonamide

C26H28Cl3N3O5S — CID 126511103

IUPAC4-methoxy-N-[2-(5-methoxynaphthalen-1-yl)ethyl]-3-[4-(2,2,2-trichloroacetyl)piperazin-1-yl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCc2cccc3c(OC)cccc23)cc1N1CCN(C(=O)C(Cl)(Cl)Cl)CC1
InChIInChI=1S/C26H28Cl3N3O5S/c1-36-23-8-4-6-20-18(5-3-7-21(20)23)11-12-30-38(34,35)19-9-10-24(37-2)22(17-19)31-13-15-32(16-14-31)25(33)26(27,28)29/h3-10,17,30H,11-16H2,1-2H3
InChIKeyKFECUWHYTXMCCF-UHFFFAOYSA-N
MW600.95 g/mol
LogP4.40
Rot. Bonds8

About 4-methoxy-N-[2-(5-methoxynaphthalen-1-yl)ethyl]-3-[4-(2,2,2-trichloroacetyl)piperazin-1-yl]benzenesulfonamide

4-methoxy-N-[2-(5-methoxynaphthalen-1-yl)ethyl]-3-[4-(2,2,2-trichloroacetyl)piperazin-1-yl]benzenesulfonamide (PubChem CID 126511103) has the molecular formula C26H28Cl3N3O5S and a molecular weight of 600.95 g/mol. Its IUPAC name is 4-methoxy-N-[2-(5-methoxynaphthalen-1-yl)ethyl]-3-[4-(2,2,2-trichloroacetyl)piperazin-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-methoxy-N-[2-(5-methoxynaphthalen-1-yl)ethyl]-3-[4-(2,2,2-trichloroacetyl)piperazin-1-yl]benzenesulfonamide
PubChem CID126511103
Molecular FormulaC26H28Cl3N3O5S
Molecular Weight600.95 g/mol
Exact Mass599.08
IUPAC Name4-methoxy-N-[2-(5-methoxynaphthalen-1-yl)ethyl]-3-[4-(2,2,2-trichloroacetyl)piperazin-1-yl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCc2cccc3c(OC)cccc23)cc1N1CCN(C(=O)C(Cl)(Cl)Cl)CC1
InChIInChI=1S/C26H28Cl3N3O5S/c1-36-23-8-4-6-20-18(5-3-7-21(20)23)11-12-30-38(34,35)19-9-10-24(37-2)22(17-19)31-13-15-32(16-14-31)25(33)26(27,28)29/h3-10,17,30H,11-16H2,1-2H3
InChIKeyKFECUWHYTXMCCF-UHFFFAOYSA-N
XLogP4.40
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.95
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-fluoronaphthalen-1-yl)ethyl]-4-methoxy-3-[4-(2,2,2-trichloroacetyl)piperazin-1-yl]benzenesulfonamide
CID 126511100
3-[4-(2-fluorobenzoyl)piperazin-1-yl]-N-[2-(4-fluorophenyl)ethyl]-4-methoxybenzenesulfonamide
CID 46088491
3-[4-(3-cyanobenzoyl)piperazin-1-yl]-N-[2-(4-fluorophenyl)ethyl]-4-methoxybenzenesulfonamide
CID 46088660
4-methoxy-N-(2-methoxyethyl)-3-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]benzenesulfonamide
CID 46088510
3-[4-(cyclohexanecarbonyl)piperazin-1-yl]-N-[2-(4-fluorophenyl)ethyl]-4-methoxybenzenesulfonamide
CID 46088616
2,2,2-trichloro-1-[4-[5-[3-[2-(dimethylamino)ethyl]-5-fluoroindol-1-yl]sulfonyl-2-methoxyphenyl]piperazin-1-yl]ethanone
CID 141378695
2,2,2-trichloro-1-[4-[5-[(5-fluoro-3-methyl-1H-indol-2-yl)sulfonyl]-2-methoxyphenyl]piperazin-1-yl]ethanone
CID 175359434
tert-butyl 4-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]naphthalen-1-yl]piperazine-1-carboxylate
CID 141414164
4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-N-(2-phenylethyl)benzenesulfonamide
CID 126242055
2,2,2-trichloro-1-[4-[5-[3-(difluoromethyl)-5-fluoroindol-1-yl]sulfonyl-2-methoxyphenyl]piperazin-1-yl]ethanone
CID 122506154
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy]benzenesulfonamide
CID 126211914
3-[4-(2-chloro-5-fluorobenzoyl)piperazin-1-yl]-4-methoxy-N-(3-morpholin-4-ylpropyl)benzenesulfonamide
CID 46088739

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[2-(5-methoxynaphthalen-1-yl)ethyl]-3-[4-(2,2,2-trichloroacetyl)piperazin-1-yl]benzenesulfonamide?
The IUPAC name of 4-methoxy-N-[2-(5-methoxynaphthalen-1-yl)ethyl]-3-[4-(2,2,2-trichloroacetyl)piperazin-1-yl]benzenesulfonamide (CID 126511103) is 4-methoxy-N-[2-(5-methoxynaphthalen-1-yl)ethyl]-3-[4-(2,2,2-trichloroacetyl)piperazin-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-methoxy-N-[2-(5-methoxynaphthalen-1-yl)ethyl]-3-[4-(2,2,2-trichloroacetyl)piperazin-1-yl]benzenesulfonamide?
The canonical SMILES for 4-methoxy-N-[2-(5-methoxynaphthalen-1-yl)ethyl]-3-[4-(2,2,2-trichloroacetyl)piperazin-1-yl]benzenesulfonamide is COc1ccc(S(=O)(=O)NCCc2cccc3c(OC)cccc23)cc1N1CCN(C(=O)C(Cl)(Cl)Cl)CC1.
What is the InChIKey of 4-methoxy-N-[2-(5-methoxynaphthalen-1-yl)ethyl]-3-[4-(2,2,2-trichloroacetyl)piperazin-1-yl]benzenesulfonamide?
The InChIKey is KFECUWHYTXMCCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28Cl3N3O5S/c1-36-23-8-4-6-20-18(5-3-7-21(20)23)11-12-30-38(34,35)19-9-10-24(37-2)22(17-19)31-13-15-32(16-14-31)25(33)26(27,28)29/h3-10,17,30H,11-16H2,1-2H3.
What are the key properties of 4-methoxy-N-[2-(5-methoxynaphthalen-1-yl)ethyl]-3-[4-(2,2,2-trichloroacetyl)piperazin-1-yl]benzenesulfonamide?
4-methoxy-N-[2-(5-methoxynaphthalen-1-yl)ethyl]-3-[4-(2,2,2-trichloroacetyl)piperazin-1-yl]benzenesulfonamide has a molecular weight of 600.95 g/mol, XLogP of 4.40, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[2-(5-methoxynaphthalen-1-yl)ethyl]-3-[4-(2,2,2-trichloroacetyl)piperazin-1-yl]benzenesulfonamide is sourced from PubChem (CID 126511103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).