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

C22H27N3O5S — CID 125054870

IUPACN-[(1S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxo-1-phenylethyl]-N-methylmethanesulfonamide
SMILESCN([C@H](C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C22H27N3O5S/c1-23(31(2,27)28)21(18-6-4-3-5-7-18)22(26)25-12-10-24(11-13-25)15-17-8-9-19-20(14-17)30-16-29-19/h3-9,14,21H,10-13,15-16H2,1-2H3/t21-/m0/s1
InChIKeyZZIPKQTWDYZEPO-NRFANRHFSA-N
MW445.54 g/mol
LogP1.69
Rot. Bonds6

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

N-[(1S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxo-1-phenylethyl]-N-methylmethanesulfonamide (PubChem CID 125054870) has the molecular formula C22H27N3O5S and a molecular weight of 445.54 g/mol. Its IUPAC name is N-[(1S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxo-1-phenylethyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[(1S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxo-1-phenylethyl]-N-methylmethanesulfonamide
PubChem CID125054870
Molecular FormulaC22H27N3O5S
Molecular Weight445.54 g/mol
Exact Mass445.17
IUPAC NameN-[(1S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxo-1-phenylethyl]-N-methylmethanesulfonamide
SMILESCN([C@H](C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C22H27N3O5S/c1-23(31(2,27)28)21(18-6-4-3-5-7-18)22(26)25-12-10-24(11-13-25)15-17-8-9-19-20(14-17)30-16-29-19/h3-9,14,21H,10-13,15-16H2,1-2H3/t21-/m0/s1
InChIKeyZZIPKQTWDYZEPO-NRFANRHFSA-N
XLogP1.69
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(1,3-benzodioxol-5-ylmethyl)-N-(1-phenylethyl)piperazine-1-carboxamide
CID 108988779
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-methyl-3-methylsulfonylpropan-1-one
CID 166220381
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(1-phenylethylamino)ethanone
CID 78694659
(2S)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-2-phenyl-1-pyrrolidin-1-ylethanone
CID 8924310
N-methyl-N-(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)methanesulfonamide
CID 133161882
2-amino-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-methylbutan-1-one
CID 42695320
N-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]-N-methylmethanesulfonamide
CID 1085603
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-phenylsulfanylethanone
CID 4807041
1-(1,3-benzodioxol-5-ylmethyl)-4-[(2R)-3-methyl-2-(sulfamoylamino)butanoyl]piperazine
CID 167946076
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-pyrazol-1-ylpropan-1-one
CID 53498065
(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-pyrazol-1-ylpropan-1-one
CID 94036108
3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-N-(1-phenylethyl)benzamide
CID 42858745

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxo-1-phenylethyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[(1S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxo-1-phenylethyl]-N-methylmethanesulfonamide (CID 125054870) is N-[(1S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxo-1-phenylethyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[(1S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxo-1-phenylethyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[(1S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxo-1-phenylethyl]-N-methylmethanesulfonamide is CN([C@H](C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccccc1)S(C)(=O)=O.
What is the InChIKey of N-[(1S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxo-1-phenylethyl]-N-methylmethanesulfonamide?
The InChIKey is ZZIPKQTWDYZEPO-NRFANRHFSA-N. The full InChI is InChI=1S/C22H27N3O5S/c1-23(31(2,27)28)21(18-6-4-3-5-7-18)22(26)25-12-10-24(11-13-25)15-17-8-9-19-20(14-17)30-16-29-19/h3-9,14,21H,10-13,15-16H2,1-2H3/t21-/m0/s1.
What are the key properties of N-[(1S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxo-1-phenylethyl]-N-methylmethanesulfonamide?
N-[(1S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxo-1-phenylethyl]-N-methylmethanesulfonamide has a molecular weight of 445.54 g/mol, XLogP of 1.69, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxo-1-phenylethyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 125054870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).