N-[(2S)-1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzenesulfonamide

C24H32FN3O5S — CID 37350876

IUPACN-[(2S)-1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzenesulfonamide
SMILESCOc1ccc(OC)c(CN2CCN(C(=O)[C@@H](NS(=O)(=O)c3ccccc3F)C(C)C)CC2)c1
InChIInChI=1S/C24H32FN3O5S/c1-17(2)23(26-34(30,31)22-8-6-5-7-20(22)25)24(29)28-13-11-27(12-14-28)16-18-15-19(32-3)9-10-21(18)33-4/h5-10,15,17,23,26H,11-14,16H2,1-4H3/t23-/m0/s1
InChIKeyCISBCQNIHNYXEQ-QHCPKHFHSA-N
MW493.60 g/mol
LogP2.49
Rot. Bonds9

About N-[(2S)-1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzenesulfonamide

N-[(2S)-1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzenesulfonamide (PubChem CID 37350876) has the molecular formula C24H32FN3O5S and a molecular weight of 493.60 g/mol. Its IUPAC name is N-[(2S)-1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzenesulfonamide
PubChem CID37350876
Molecular FormulaC24H32FN3O5S
Molecular Weight493.60 g/mol
Exact Mass493.20
IUPAC NameN-[(2S)-1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzenesulfonamide
SMILESCOc1ccc(OC)c(CN2CCN(C(=O)[C@@H](NS(=O)(=O)c3ccccc3F)C(C)C)CC2)c1
InChIInChI=1S/C24H32FN3O5S/c1-17(2)23(26-34(30,31)22-8-6-5-7-20(22)25)24(29)28-13-11-27(12-14-28)16-18-15-19(32-3)9-10-21(18)33-4/h5-10,15,17,23,26H,11-14,16H2,1-4H3/t23-/m0/s1
InChIKeyCISBCQNIHNYXEQ-QHCPKHFHSA-N
XLogP2.49
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.60
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-benzyl-3-[1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]urea
CID 55597344
2-fluoro-N-[(2S)-3-methyl-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide
CID 18108508
2-fluoro-N-[(2S)-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide
CID 31444972
N-[1-[4-(3-chlorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzenesulfonamide
CID 55345688
1-[2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoyl]piperidine-4-carboxylic acid
CID 119166127
N-[2-[[C-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]benzamide
CID 111303059
1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-methyl-3-(methylamino)propan-1-one
CID 119833182
2-amino-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one
CID 119833164
1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 9452417
2-[4-[(2S)-2-[(2-fluorophenyl)sulfonylamino]propanoyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 55942363
N-[1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbutanamide
CID 55830252
2-(2,4-dimethoxyphenyl)-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 31114132

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzenesulfonamide?
The IUPAC name of N-[(2S)-1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzenesulfonamide (CID 37350876) is N-[(2S)-1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzenesulfonamide.
What is the SMILES notation for N-[(2S)-1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzenesulfonamide?
The canonical SMILES for N-[(2S)-1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzenesulfonamide is COc1ccc(OC)c(CN2CCN(C(=O)[C@@H](NS(=O)(=O)c3ccccc3F)C(C)C)CC2)c1.
What is the InChIKey of N-[(2S)-1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzenesulfonamide?
The InChIKey is CISBCQNIHNYXEQ-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H32FN3O5S/c1-17(2)23(26-34(30,31)22-8-6-5-7-20(22)25)24(29)28-13-11-27(12-14-28)16-18-15-19(32-3)9-10-21(18)33-4/h5-10,15,17,23,26H,11-14,16H2,1-4H3/t23-/m0/s1.
What are the key properties of N-[(2S)-1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzenesulfonamide?
N-[(2S)-1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzenesulfonamide has a molecular weight of 493.60 g/mol, XLogP of 2.49, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzenesulfonamide is sourced from PubChem (CID 37350876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).