3-[4-(2-fluorobenzoyl)piperazin-1-yl]-N-[2-(4-fluorophenyl)ethyl]-4-methoxybenzenesulfonamide

C26H27F2N3O4S — CID 46088491

IUPAC3-[4-(2-fluorobenzoyl)piperazin-1-yl]-N-[2-(4-fluorophenyl)ethyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCc2ccc(F)cc2)cc1N1CCN(C(=O)c2ccccc2F)CC1
InChIInChI=1S/C26H27F2N3O4S/c1-35-25-11-10-21(36(33,34)29-13-12-19-6-8-20(27)9-7-19)18-24(25)30-14-16-31(17-15-30)26(32)22-4-2-3-5-23(22)28/h2-11,18,29H,12-17H2,1H3
InChIKeyKIMDZPSQRDQWFH-UHFFFAOYSA-N
MW515.58 g/mol
LogP3.46
Rot. Bonds8

About 3-[4-(2-fluorobenzoyl)piperazin-1-yl]-N-[2-(4-fluorophenyl)ethyl]-4-methoxybenzenesulfonamide

3-[4-(2-fluorobenzoyl)piperazin-1-yl]-N-[2-(4-fluorophenyl)ethyl]-4-methoxybenzenesulfonamide (PubChem CID 46088491) has the molecular formula C26H27F2N3O4S and a molecular weight of 515.58 g/mol. Its IUPAC name is 3-[4-(2-fluorobenzoyl)piperazin-1-yl]-N-[2-(4-fluorophenyl)ethyl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound Name3-[4-(2-fluorobenzoyl)piperazin-1-yl]-N-[2-(4-fluorophenyl)ethyl]-4-methoxybenzenesulfonamide
PubChem CID46088491
Molecular FormulaC26H27F2N3O4S
Molecular Weight515.58 g/mol
Exact Mass515.17
IUPAC Name3-[4-(2-fluorobenzoyl)piperazin-1-yl]-N-[2-(4-fluorophenyl)ethyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCc2ccc(F)cc2)cc1N1CCN(C(=O)c2ccccc2F)CC1
InChIInChI=1S/C26H27F2N3O4S/c1-35-25-11-10-21(36(33,34)29-13-12-19-6-8-20(27)9-7-19)18-24(25)30-14-16-31(17-15-30)26(32)22-4-2-3-5-23(22)28/h2-11,18,29H,12-17H2,1H3
InChIKeyKIMDZPSQRDQWFH-UHFFFAOYSA-N
XLogP3.46
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.58
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-(3-cyanobenzoyl)piperazin-1-yl]-N-[2-(4-fluorophenyl)ethyl]-4-methoxybenzenesulfonamide
CID 46088660
3-[4-(cyclohexanecarbonyl)piperazin-1-yl]-N-[2-(4-fluorophenyl)ethyl]-4-methoxybenzenesulfonamide
CID 46088616
3-(4-butylsulfonylpiperazin-1-yl)-N-[2-(4-fluorophenyl)ethyl]-4-methoxybenzenesulfonamide
CID 46088808
[4-(2,5-dimethoxyphenyl)piperazin-1-yl]-(2-fluorophenyl)methanone
CID 113077801
4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-N-(2-phenylethyl)benzenesulfonamide
CID 126242055
3-[4-(2-chloro-5-fluorobenzoyl)piperazin-1-yl]-4-methoxy-N-(3-morpholin-4-ylpropyl)benzenesulfonamide
CID 46088739
3-[4-(2-fluorobenzoyl)piperazin-1-yl]-4-methoxy-N-(4-methoxyphenyl)-N-methylbenzenesulfonamide
CID 46088157
N-[2-(4-fluoronaphthalen-1-yl)ethyl]-4-methoxy-3-[4-(2,2,2-trichloroacetyl)piperazin-1-yl]benzenesulfonamide
CID 126511100
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy]benzenesulfonamide
CID 126211914
N-[(4-fluorophenyl)methyl]-4-methoxy-3-(piperidine-1-carbonyl)benzenesulfonamide
CID 53280909
4-methoxy-N-(2-methoxyethyl)-3-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]benzenesulfonamide
CID 46088510
3-chloro-N-[2-(4-fluorophenyl)ethyl]-4-methoxybenzenesulfonamide
CID 37478572

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-fluorobenzoyl)piperazin-1-yl]-N-[2-(4-fluorophenyl)ethyl]-4-methoxybenzenesulfonamide?
The IUPAC name of 3-[4-(2-fluorobenzoyl)piperazin-1-yl]-N-[2-(4-fluorophenyl)ethyl]-4-methoxybenzenesulfonamide (CID 46088491) is 3-[4-(2-fluorobenzoyl)piperazin-1-yl]-N-[2-(4-fluorophenyl)ethyl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for 3-[4-(2-fluorobenzoyl)piperazin-1-yl]-N-[2-(4-fluorophenyl)ethyl]-4-methoxybenzenesulfonamide?
The canonical SMILES for 3-[4-(2-fluorobenzoyl)piperazin-1-yl]-N-[2-(4-fluorophenyl)ethyl]-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)NCCc2ccc(F)cc2)cc1N1CCN(C(=O)c2ccccc2F)CC1.
What is the InChIKey of 3-[4-(2-fluorobenzoyl)piperazin-1-yl]-N-[2-(4-fluorophenyl)ethyl]-4-methoxybenzenesulfonamide?
The InChIKey is KIMDZPSQRDQWFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N3O4S/c1-35-25-11-10-21(36(33,34)29-13-12-19-6-8-20(27)9-7-19)18-24(25)30-14-16-31(17-15-30)26(32)22-4-2-3-5-23(22)28/h2-11,18,29H,12-17H2,1H3.
What are the key properties of 3-[4-(2-fluorobenzoyl)piperazin-1-yl]-N-[2-(4-fluorophenyl)ethyl]-4-methoxybenzenesulfonamide?
3-[4-(2-fluorobenzoyl)piperazin-1-yl]-N-[2-(4-fluorophenyl)ethyl]-4-methoxybenzenesulfonamide has a molecular weight of 515.58 g/mol, XLogP of 3.46, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-fluorobenzoyl)piperazin-1-yl]-N-[2-(4-fluorophenyl)ethyl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 46088491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).