3-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-4-methoxy-N-(4-methoxyphenyl)-N-methylbenzenesulfonamide

C26H27F2N3O5S — CID 46088159

IUPAC3-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-4-methoxy-N-(4-methoxyphenyl)-N-methylbenzenesulfonamide
SMILESCOc1ccc(N(C)S(=O)(=O)c2ccc(OC)c(N3CCN(C(=O)c4c(F)cccc4F)CC3)c2)cc1
InChIInChI=1S/C26H27F2N3O5S/c1-29(18-7-9-19(35-2)10-8-18)37(33,34)20-11-12-24(36-3)23(17-20)30-13-15-31(16-14-30)26(32)25-21(27)5-4-6-22(25)28/h4-12,17H,13-16H2,1-3H3
InChIKeyLAVHLQCDLFQBFA-UHFFFAOYSA-N
MW531.58 g/mol
LogP3.77
Rot. Bonds7

About 3-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-4-methoxy-N-(4-methoxyphenyl)-N-methylbenzenesulfonamide

3-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-4-methoxy-N-(4-methoxyphenyl)-N-methylbenzenesulfonamide (PubChem CID 46088159) has the molecular formula C26H27F2N3O5S and a molecular weight of 531.58 g/mol. Its IUPAC name is 3-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-4-methoxy-N-(4-methoxyphenyl)-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-4-methoxy-N-(4-methoxyphenyl)-N-methylbenzenesulfonamide
PubChem CID46088159
Molecular FormulaC26H27F2N3O5S
Molecular Weight531.58 g/mol
Exact Mass531.16
IUPAC Name3-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-4-methoxy-N-(4-methoxyphenyl)-N-methylbenzenesulfonamide
SMILESCOc1ccc(N(C)S(=O)(=O)c2ccc(OC)c(N3CCN(C(=O)c4c(F)cccc4F)CC3)c2)cc1
InChIInChI=1S/C26H27F2N3O5S/c1-29(18-7-9-19(35-2)10-8-18)37(33,34)20-11-12-24(36-3)23(17-20)30-13-15-31(16-14-30)26(32)25-21(27)5-4-6-22(25)28/h4-12,17H,13-16H2,1-3H3
InChIKeyLAVHLQCDLFQBFA-UHFFFAOYSA-N
XLogP3.77
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.58
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-(2-fluorobenzoyl)piperazin-1-yl]-4-methoxy-N-(4-methoxyphenyl)-N-methylbenzenesulfonamide
CID 46088157
N-(4-methoxyphenyl)-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-N-methylbenzenesulfonamide
CID 2597934
3-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-N-methylbenzenesulfonamide
CID 46088483
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
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
(2,6-dimethoxyphenyl)-[4-(2,5-dimethoxyphenyl)piperazin-1-yl]methanone
CID 113077809
(2,6-difluorophenyl)-[4-[2-methoxy-5-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazin-1-yl]methanone
CID 92768763
(2,6-difluorophenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 896999
[4-(2,5-dimethoxyphenyl)piperazin-1-yl]-(2-fluorophenyl)methanone
CID 113077801
3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide
CID 55334117

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-4-methoxy-N-(4-methoxyphenyl)-N-methylbenzenesulfonamide?
The IUPAC name of 3-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-4-methoxy-N-(4-methoxyphenyl)-N-methylbenzenesulfonamide (CID 46088159) is 3-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-4-methoxy-N-(4-methoxyphenyl)-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-4-methoxy-N-(4-methoxyphenyl)-N-methylbenzenesulfonamide?
The canonical SMILES for 3-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-4-methoxy-N-(4-methoxyphenyl)-N-methylbenzenesulfonamide is COc1ccc(N(C)S(=O)(=O)c2ccc(OC)c(N3CCN(C(=O)c4c(F)cccc4F)CC3)c2)cc1.
What is the InChIKey of 3-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-4-methoxy-N-(4-methoxyphenyl)-N-methylbenzenesulfonamide?
The InChIKey is LAVHLQCDLFQBFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N3O5S/c1-29(18-7-9-19(35-2)10-8-18)37(33,34)20-11-12-24(36-3)23(17-20)30-13-15-31(16-14-30)26(32)25-21(27)5-4-6-22(25)28/h4-12,17H,13-16H2,1-3H3.
What are the key properties of 3-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-4-methoxy-N-(4-methoxyphenyl)-N-methylbenzenesulfonamide?
3-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-4-methoxy-N-(4-methoxyphenyl)-N-methylbenzenesulfonamide has a molecular weight of 531.58 g/mol, XLogP of 3.77, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-4-methoxy-N-(4-methoxyphenyl)-N-methylbenzenesulfonamide is sourced from PubChem (CID 46088159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).