N-[(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzenesulfonamide

C27H28FN3O5S — CID 30143645

IUPACN-[(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzenesulfonamide
SMILESO=C([C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C27H28FN3O5S/c28-22-7-9-23(10-8-22)37(33,34)29-24(16-20-4-2-1-3-5-20)27(32)31-14-12-30(13-15-31)18-21-6-11-25-26(17-21)36-19-35-25/h1-11,17,24,29H,12-16,18-19H2/t24-/m0/s1
InChIKeyOXVLJDRJLJTQMA-DEOSSOPVSA-N
MW525.60 g/mol
LogP2.79
Rot. Bonds8

About N-[(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzenesulfonamide

N-[(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzenesulfonamide (PubChem CID 30143645) has the molecular formula C27H28FN3O5S and a molecular weight of 525.60 g/mol. Its IUPAC name is N-[(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzenesulfonamide
PubChem CID30143645
Molecular FormulaC27H28FN3O5S
Molecular Weight525.60 g/mol
Exact Mass525.17
IUPAC NameN-[(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzenesulfonamide
SMILESO=C([C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C27H28FN3O5S/c28-22-7-9-23(10-8-22)37(33,34)29-24(16-20-4-2-1-3-5-20)27(32)31-14-12-30(13-15-31)18-21-6-11-25-26(17-21)36-19-35-25/h1-11,17,24,29H,12-16,18-19H2/t24-/m0/s1
InChIKeyOXVLJDRJLJTQMA-DEOSSOPVSA-N
XLogP2.79
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.60
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-ethoxybenzenesulfonamide
CID 94862956
N-[(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-4-methoxybenzenesulfonamide
CID 6724365
4-fluoro-N-[(2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide
CID 30143593
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-4-fluoro-N-phenylbenzenesulfonamide
CID 2972018
N-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzenesulfonamide
CID 3237733
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-methyl-3-methylsulfonylpropan-1-one
CID 166220381
4-fluoro-N-[(2R)-1-oxo-3-phenyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-yl]benzenesulfonamide
CID 94862892
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-fluorophenoxy)propan-1-one
CID 43818915
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 40931988
4-ethoxy-N-[(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide
CID 30144454
N-[(1S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxo-1-phenylethyl]-N-methylmethanesulfonamide
CID 125054870
N-[1-oxo-3-phenyl-1-(4-phenylpiperazin-1-yl)propan-2-yl]benzenesulfonamide
CID 43888849

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzenesulfonamide (CID 30143645) is N-[(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzenesulfonamide is O=C([C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of N-[(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzenesulfonamide?
The InChIKey is OXVLJDRJLJTQMA-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H28FN3O5S/c28-22-7-9-23(10-8-22)37(33,34)29-24(16-20-4-2-1-3-5-20)27(32)31-14-12-30(13-15-31)18-21-6-11-25-26(17-21)36-19-35-25/h1-11,17,24,29H,12-16,18-19H2/t24-/m0/s1.
What are the key properties of N-[(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzenesulfonamide?
N-[(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzenesulfonamide has a molecular weight of 525.60 g/mol, XLogP of 2.79, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 30143645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).