1-(1,3-benzodioxol-5-ylmethyl)-4-[(2R)-3-methyl-2-(sulfamoylamino)butanoyl]piperazine

C17H26N4O5S — CID 167946076

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-4-[(2R)-3-methyl-2-(sulfamoylamino)butanoyl]piperazine
SMILESCC(C)[C@@H](NS(N)(=O)=O)C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C17H26N4O5S/c1-12(2)16(19-27(18,23)24)17(22)21-7-5-20(6-8-21)10-13-3-4-14-15(9-13)26-11-25-14/h3-4,9,12,16,19H,5-8,10-11H2,1-2H3,(H2,18,23,24)/t16-/m1/s1
InChIKeyQTUPOHRJQDUJPS-MRXNPFEDSA-N
MW398.49 g/mol
LogP-0.12
Rot. Bonds6

About 1-(1,3-benzodioxol-5-ylmethyl)-4-[(2R)-3-methyl-2-(sulfamoylamino)butanoyl]piperazine

1-(1,3-benzodioxol-5-ylmethyl)-4-[(2R)-3-methyl-2-(sulfamoylamino)butanoyl]piperazine (PubChem CID 167946076) has the molecular formula C17H26N4O5S and a molecular weight of 398.49 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-4-[(2R)-3-methyl-2-(sulfamoylamino)butanoyl]piperazine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-4-[(2R)-3-methyl-2-(sulfamoylamino)butanoyl]piperazine
PubChem CID167946076
Molecular FormulaC17H26N4O5S
Molecular Weight398.49 g/mol
Exact Mass398.16
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-4-[(2R)-3-methyl-2-(sulfamoylamino)butanoyl]piperazine
SMILESCC(C)[C@@H](NS(N)(=O)=O)C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C17H26N4O5S/c1-12(2)16(19-27(18,23)24)17(22)21-7-5-20(6-8-21)10-13-3-4-14-15(9-13)26-11-25-14/h3-4,9,12,16,19H,5-8,10-11H2,1-2H3,(H2,18,23,24)/t16-/m1/s1
InChIKeyQTUPOHRJQDUJPS-MRXNPFEDSA-N
XLogP-0.12
TPSA114.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-(1,3-benzodioxol-5-ylmethyl)-4-[(2R)-3-methyl-2-(sulfamoylamino)butanoyl]piperazine with MolForge

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Related Compounds

2-amino-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-methylbutan-1-one
CID 42695320
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-methyl-3-methylsulfonylpropan-1-one
CID 166220381
1-[1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(4-methylphenyl)urea
CID 42704799
N-[1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-oxopropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 42696619
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-ethylpiperazin-1-yl)methanone
CID 108988489
(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-pyrazol-1-ylpropan-1-one
CID 94036108
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-pyrazol-1-ylpropan-1-one
CID 53498065
N-[(1S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxo-1-phenylethyl]-N-methylmethanesulfonamide
CID 125054870
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propan-1-one
CID 133265374
N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-1,3-benzodioxole-5-sulfonamide
CID 110348691
N-[(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-4-methoxybenzenesulfonamide
CID 6724365
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-fluorophenoxy)propan-1-one
CID 43818915

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-[(2R)-3-methyl-2-(sulfamoylamino)butanoyl]piperazine?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-[(2R)-3-methyl-2-(sulfamoylamino)butanoyl]piperazine (CID 167946076) is 1-(1,3-benzodioxol-5-ylmethyl)-4-[(2R)-3-methyl-2-(sulfamoylamino)butanoyl]piperazine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-4-[(2R)-3-methyl-2-(sulfamoylamino)butanoyl]piperazine?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-4-[(2R)-3-methyl-2-(sulfamoylamino)butanoyl]piperazine is CC(C)[C@@H](NS(N)(=O)=O)C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-4-[(2R)-3-methyl-2-(sulfamoylamino)butanoyl]piperazine?
The InChIKey is QTUPOHRJQDUJPS-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H26N4O5S/c1-12(2)16(19-27(18,23)24)17(22)21-7-5-20(6-8-21)10-13-3-4-14-15(9-13)26-11-25-14/h3-4,9,12,16,19H,5-8,10-11H2,1-2H3,(H2,18,23,24)/t16-/m1/s1.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-4-[(2R)-3-methyl-2-(sulfamoylamino)butanoyl]piperazine?
1-(1,3-benzodioxol-5-ylmethyl)-4-[(2R)-3-methyl-2-(sulfamoylamino)butanoyl]piperazine has a molecular weight of 398.49 g/mol, XLogP of -0.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-4-[(2R)-3-methyl-2-(sulfamoylamino)butanoyl]piperazine is sourced from PubChem (CID 167946076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).