3-[4-(2-fluorobenzoyl)piperazin-1-yl]-4-methoxy-N-(4-methoxyphenyl)-N-methylbenzenesulfonamide

C26H28FN3O5S — CID 46088157

IUPAC3-[4-(2-fluorobenzoyl)piperazin-1-yl]-4-methoxy-N-(4-methoxyphenyl)-N-methylbenzenesulfonamide
SMILESCOc1ccc(N(C)S(=O)(=O)c2ccc(OC)c(N3CCN(C(=O)c4ccccc4F)CC3)c2)cc1
InChIInChI=1S/C26H28FN3O5S/c1-28(19-8-10-20(34-2)11-9-19)36(32,33)21-12-13-25(35-3)24(18-21)29-14-16-30(17-15-29)26(31)22-6-4-5-7-23(22)27/h4-13,18H,14-17H2,1-3H3
InChIKeyIGPYPLMUPAUYBF-UHFFFAOYSA-N
MW513.59 g/mol
LogP3.63
Rot. Bonds7

About 3-[4-(2-fluorobenzoyl)piperazin-1-yl]-4-methoxy-N-(4-methoxyphenyl)-N-methylbenzenesulfonamide

3-[4-(2-fluorobenzoyl)piperazin-1-yl]-4-methoxy-N-(4-methoxyphenyl)-N-methylbenzenesulfonamide (PubChem CID 46088157) has the molecular formula C26H28FN3O5S and a molecular weight of 513.59 g/mol. Its IUPAC name is 3-[4-(2-fluorobenzoyl)piperazin-1-yl]-4-methoxy-N-(4-methoxyphenyl)-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-[4-(2-fluorobenzoyl)piperazin-1-yl]-4-methoxy-N-(4-methoxyphenyl)-N-methylbenzenesulfonamide
PubChem CID46088157
Molecular FormulaC26H28FN3O5S
Molecular Weight513.59 g/mol
Exact Mass513.17
IUPAC Name3-[4-(2-fluorobenzoyl)piperazin-1-yl]-4-methoxy-N-(4-methoxyphenyl)-N-methylbenzenesulfonamide
SMILESCOc1ccc(N(C)S(=O)(=O)c2ccc(OC)c(N3CCN(C(=O)c4ccccc4F)CC3)c2)cc1
InChIInChI=1S/C26H28FN3O5S/c1-28(19-8-10-20(34-2)11-9-19)36(32,33)21-12-13-25(35-3)24(18-21)29-14-16-30(17-15-29)26(31)22-6-4-5-7-23(22)27/h4-13,18H,14-17H2,1-3H3
InChIKeyIGPYPLMUPAUYBF-UHFFFAOYSA-N
XLogP3.63
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.59
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-4-methoxy-N-(4-methoxyphenyl)-N-methylbenzenesulfonamide
CID 46088159
[4-(2,5-dimethoxyphenyl)piperazin-1-yl]-(2-fluorophenyl)methanone
CID 113077801
N-[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]-3,4-dimethoxy-N-methylbenzenesulfonamide
CID 2972000
4-methoxy-N-(4-methoxyphenyl)-N-methyl-3-[4-(2-phenoxypropanoyl)piperazin-1-yl]benzenesulfonamide
CID 46088330
N-(4-methoxyphenyl)-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-N-methylbenzenesulfonamide
CID 2597934
3,4-dimethoxy-N-[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]-N-methylbenzenesulfonamide
CID 126410630
4-methoxy-N-(4-methoxyphenyl)-N-methyl-3-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]benzenesulfonamide
CID 46088426
3-[4-(2-fluorobenzoyl)piperazin-1-yl]-N-[2-(4-fluorophenyl)ethyl]-4-methoxybenzenesulfonamide
CID 46088491
(2,4-dimethoxyphenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 3148007
3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide
CID 55334117
3-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-N-methylbenzenesulfonamide
CID 46088483
3-chloro-4-methoxy-N-[2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-1-benzothiophen-5-yl]-N-methylbenzenesulfonamide
CID 99938762

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-fluorobenzoyl)piperazin-1-yl]-4-methoxy-N-(4-methoxyphenyl)-N-methylbenzenesulfonamide?
The IUPAC name of 3-[4-(2-fluorobenzoyl)piperazin-1-yl]-4-methoxy-N-(4-methoxyphenyl)-N-methylbenzenesulfonamide (CID 46088157) is 3-[4-(2-fluorobenzoyl)piperazin-1-yl]-4-methoxy-N-(4-methoxyphenyl)-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-[4-(2-fluorobenzoyl)piperazin-1-yl]-4-methoxy-N-(4-methoxyphenyl)-N-methylbenzenesulfonamide?
The canonical SMILES for 3-[4-(2-fluorobenzoyl)piperazin-1-yl]-4-methoxy-N-(4-methoxyphenyl)-N-methylbenzenesulfonamide is COc1ccc(N(C)S(=O)(=O)c2ccc(OC)c(N3CCN(C(=O)c4ccccc4F)CC3)c2)cc1.
What is the InChIKey of 3-[4-(2-fluorobenzoyl)piperazin-1-yl]-4-methoxy-N-(4-methoxyphenyl)-N-methylbenzenesulfonamide?
The InChIKey is IGPYPLMUPAUYBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O5S/c1-28(19-8-10-20(34-2)11-9-19)36(32,33)21-12-13-25(35-3)24(18-21)29-14-16-30(17-15-29)26(31)22-6-4-5-7-23(22)27/h4-13,18H,14-17H2,1-3H3.
What are the key properties of 3-[4-(2-fluorobenzoyl)piperazin-1-yl]-4-methoxy-N-(4-methoxyphenyl)-N-methylbenzenesulfonamide?
3-[4-(2-fluorobenzoyl)piperazin-1-yl]-4-methoxy-N-(4-methoxyphenyl)-N-methylbenzenesulfonamide has a molecular weight of 513.59 g/mol, XLogP of 3.63, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-fluorobenzoyl)piperazin-1-yl]-4-methoxy-N-(4-methoxyphenyl)-N-methylbenzenesulfonamide is sourced from PubChem (CID 46088157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).