N-[1-(1,3-benzodioxol-5-yl)ethyl]piperazine-1-sulfonamide

C13H19N3O4S — CID 61253703

IUPACN-[1-(1,3-benzodioxol-5-yl)ethyl]piperazine-1-sulfonamide
SMILESCC(NS(=O)(=O)N1CCNCC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C13H19N3O4S/c1-10(11-2-3-12-13(8-11)20-9-19-12)15-21(17,18)16-6-4-14-5-7-16/h2-3,8,10,14-15H,4-7,9H2,1H3
InChIKeyUPOPYTQRLWJQCH-UHFFFAOYSA-N
MW313.38 g/mol
LogP0.22
Rot. Bonds4

About N-[1-(1,3-benzodioxol-5-yl)ethyl]piperazine-1-sulfonamide

N-[1-(1,3-benzodioxol-5-yl)ethyl]piperazine-1-sulfonamide (PubChem CID 61253703) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is N-[1-(1,3-benzodioxol-5-yl)ethyl]piperazine-1-sulfonamide.

Molecular Properties

Compound NameN-[1-(1,3-benzodioxol-5-yl)ethyl]piperazine-1-sulfonamide
PubChem CID61253703
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC NameN-[1-(1,3-benzodioxol-5-yl)ethyl]piperazine-1-sulfonamide
SMILESCC(NS(=O)(=O)N1CCNCC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C13H19N3O4S/c1-10(11-2-3-12-13(8-11)20-9-19-12)15-21(17,18)16-6-4-14-5-7-16/h2-3,8,10,14-15H,4-7,9H2,1H3
InChIKeyUPOPYTQRLWJQCH-UHFFFAOYSA-N
XLogP0.22
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(4-methylphenyl)ethyl]piperazine-1-sulfonamide
CID 61253526
N-[1-(1,3-benzodioxol-5-yl)ethyl]ethanesulfonamide
CID 22773282
N-[1-(4-ethoxyphenyl)ethyl]piperazine-1-sulfonamide
CID 61254297
N-[1-(1,3-benzodioxol-5-yl)ethyl]butane-1-sulfonamide
CID 22773283
N-[1-(1,3-benzodioxol-5-yl)ethyl]-5-methylthiophene-2-sulfonamide
CID 42933754
(1S)-1-(1,3-benzodioxol-5-yl)-N-chloroethanamine
CID 118697739
1-(1,3-benzodioxol-5-yl)-N-methylethanamine
CID 6424509
1-[(1S)-1-(1,3-benzodioxol-5-yl)-3-methylbutyl]piperazine
CID 95479287
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-fluorobenzenesulfonamide
CID 18141997
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-bromobenzenesulfonamide
CID 51307602
N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-4-ethylbenzenesulfonamide
CID 27516973
6-[(1R)-1-(sulfamoylamino)ethyl]-2,3-dihydro-1,4-benzodioxine
CID 95135138

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]piperazine-1-sulfonamide?
The IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]piperazine-1-sulfonamide (CID 61253703) is N-[1-(1,3-benzodioxol-5-yl)ethyl]piperazine-1-sulfonamide.
What is the SMILES notation for N-[1-(1,3-benzodioxol-5-yl)ethyl]piperazine-1-sulfonamide?
The canonical SMILES for N-[1-(1,3-benzodioxol-5-yl)ethyl]piperazine-1-sulfonamide is CC(NS(=O)(=O)N1CCNCC1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[1-(1,3-benzodioxol-5-yl)ethyl]piperazine-1-sulfonamide?
The InChIKey is UPOPYTQRLWJQCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-10(11-2-3-12-13(8-11)20-9-19-12)15-21(17,18)16-6-4-14-5-7-16/h2-3,8,10,14-15H,4-7,9H2,1H3.
What are the key properties of N-[1-(1,3-benzodioxol-5-yl)ethyl]piperazine-1-sulfonamide?
N-[1-(1,3-benzodioxol-5-yl)ethyl]piperazine-1-sulfonamide has a molecular weight of 313.38 g/mol, XLogP of 0.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzodioxol-5-yl)ethyl]piperazine-1-sulfonamide is sourced from PubChem (CID 61253703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).