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

C27H27FN4O4S — CID 46088660

IUPAC3-[4-(3-cyanobenzoyl)piperazin-1-yl]-N-[2-(4-fluorophenyl)ethyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCc2ccc(F)cc2)cc1N1CCN(C(=O)c2cccc(C#N)c2)CC1
InChIInChI=1S/C27H27FN4O4S/c1-36-26-10-9-24(37(34,35)30-12-11-20-5-7-23(28)8-6-20)18-25(26)31-13-15-32(16-14-31)27(33)22-4-2-3-21(17-22)19-29/h2-10,17-18,30H,11-16H2,1H3
InChIKeyPSZVEBDJRVNXKM-UHFFFAOYSA-N
MW522.60 g/mol
LogP3.19
Rot. Bonds8

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

3-[4-(3-cyanobenzoyl)piperazin-1-yl]-N-[2-(4-fluorophenyl)ethyl]-4-methoxybenzenesulfonamide (PubChem CID 46088660) has the molecular formula C27H27FN4O4S and a molecular weight of 522.60 g/mol. Its IUPAC name is 3-[4-(3-cyanobenzoyl)piperazin-1-yl]-N-[2-(4-fluorophenyl)ethyl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound Name3-[4-(3-cyanobenzoyl)piperazin-1-yl]-N-[2-(4-fluorophenyl)ethyl]-4-methoxybenzenesulfonamide
PubChem CID46088660
Molecular FormulaC27H27FN4O4S
Molecular Weight522.60 g/mol
Exact Mass522.17
IUPAC Name3-[4-(3-cyanobenzoyl)piperazin-1-yl]-N-[2-(4-fluorophenyl)ethyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCc2ccc(F)cc2)cc1N1CCN(C(=O)c2cccc(C#N)c2)CC1
InChIInChI=1S/C27H27FN4O4S/c1-36-26-10-9-24(37(34,35)30-12-11-20-5-7-23(28)8-6-20)18-25(26)31-13-15-32(16-14-31)27(33)22-4-2-3-21(17-22)19-29/h2-10,17-18,30H,11-16H2,1H3
InChIKeyPSZVEBDJRVNXKM-UHFFFAOYSA-N
XLogP3.19
TPSA102.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.60
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-(2-fluorobenzoyl)piperazin-1-yl]-N-[2-(4-fluorophenyl)ethyl]-4-methoxybenzenesulfonamide
CID 46088491
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-methoxy-N-(2-methoxyethyl)-3-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]benzenesulfonamide
CID 46088510
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(3-fluorobenzoyl)piperazin-1-yl]-4-methoxy-N-methylbenzenesulfonamide
CID 46088484
4-methoxy-N-[2-(5-methoxynaphthalen-1-yl)ethyl]-3-[4-(2,2,2-trichloroacetyl)piperazin-1-yl]benzenesulfonamide
CID 126511103
4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-N-(2-phenylethyl)benzenesulfonamide
CID 126242055
3-[4-(2-methoxybenzoyl)piperazine-1-carbonyl]benzonitrile
CID 110818196
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy]benzenesulfonamide
CID 126211914
N-[2-(4-fluoronaphthalen-1-yl)ethyl]-4-methoxy-3-[4-(2,2,2-trichloroacetyl)piperazin-1-yl]benzenesulfonamide
CID 126511100
3-[4-[(4-methoxy-3-methylphenyl)methyl]piperazine-1-carbonyl]benzonitrile
CID 110399261
3-chloro-N-[2-(4-fluorophenyl)ethyl]-4-methoxybenzenesulfonamide
CID 37478572

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-cyanobenzoyl)piperazin-1-yl]-N-[2-(4-fluorophenyl)ethyl]-4-methoxybenzenesulfonamide?
The IUPAC name of 3-[4-(3-cyanobenzoyl)piperazin-1-yl]-N-[2-(4-fluorophenyl)ethyl]-4-methoxybenzenesulfonamide (CID 46088660) is 3-[4-(3-cyanobenzoyl)piperazin-1-yl]-N-[2-(4-fluorophenyl)ethyl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for 3-[4-(3-cyanobenzoyl)piperazin-1-yl]-N-[2-(4-fluorophenyl)ethyl]-4-methoxybenzenesulfonamide?
The canonical SMILES for 3-[4-(3-cyanobenzoyl)piperazin-1-yl]-N-[2-(4-fluorophenyl)ethyl]-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)NCCc2ccc(F)cc2)cc1N1CCN(C(=O)c2cccc(C#N)c2)CC1.
What is the InChIKey of 3-[4-(3-cyanobenzoyl)piperazin-1-yl]-N-[2-(4-fluorophenyl)ethyl]-4-methoxybenzenesulfonamide?
The InChIKey is PSZVEBDJRVNXKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O4S/c1-36-26-10-9-24(37(34,35)30-12-11-20-5-7-23(28)8-6-20)18-25(26)31-13-15-32(16-14-31)27(33)22-4-2-3-21(17-22)19-29/h2-10,17-18,30H,11-16H2,1H3.
What are the key properties of 3-[4-(3-cyanobenzoyl)piperazin-1-yl]-N-[2-(4-fluorophenyl)ethyl]-4-methoxybenzenesulfonamide?
3-[4-(3-cyanobenzoyl)piperazin-1-yl]-N-[2-(4-fluorophenyl)ethyl]-4-methoxybenzenesulfonamide has a molecular weight of 522.60 g/mol, XLogP of 3.19, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-cyanobenzoyl)piperazin-1-yl]-N-[2-(4-fluorophenyl)ethyl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 46088660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).