1-(1,3-benzodioxol-5-yl)-4-thiophen-2-ylsulfonylpiperazine

C15H16N2O4S2 — CID 113079667

IUPAC1-(1,3-benzodioxol-5-yl)-4-thiophen-2-ylsulfonylpiperazine
SMILESO=S(=O)(c1cccs1)N1CCN(c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C15H16N2O4S2/c18-23(19,15-2-1-9-22-15)17-7-5-16(6-8-17)12-3-4-13-14(10-12)21-11-20-13/h1-4,9-10H,5-8,11H2
InChIKeyICXOXZAQTCVACK-UHFFFAOYSA-N
MW352.44 g/mol
LogP1.99
Rot. Bonds3

About 1-(1,3-benzodioxol-5-yl)-4-thiophen-2-ylsulfonylpiperazine

1-(1,3-benzodioxol-5-yl)-4-thiophen-2-ylsulfonylpiperazine (PubChem CID 113079667) has the molecular formula C15H16N2O4S2 and a molecular weight of 352.44 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-4-thiophen-2-ylsulfonylpiperazine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-4-thiophen-2-ylsulfonylpiperazine
PubChem CID113079667
Molecular FormulaC15H16N2O4S2
Molecular Weight352.44 g/mol
Exact Mass352.06
IUPAC Name1-(1,3-benzodioxol-5-yl)-4-thiophen-2-ylsulfonylpiperazine
SMILESO=S(=O)(c1cccs1)N1CCN(c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C15H16N2O4S2/c18-23(19,15-2-1-9-22-15)17-7-5-16(6-8-17)12-3-4-13-14(10-12)21-11-20-13/h1-4,9-10H,5-8,11H2
InChIKeyICXOXZAQTCVACK-UHFFFAOYSA-N
XLogP1.99
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-(4-thiophen-2-ylsulfonylpiperazin-1-yl)aniline
CID 9161620
N,N-dimethyl-4-(4-thiophen-2-ylsulfonylpiperazin-1-yl)aniline
CID 113078798
1-(1,3-benzodioxol-5-yl)-4-(2,4-dimethylphenyl)sulfonylpiperazine
CID 113079658
1-(2-ethylphenyl)-4-thiophen-2-ylsulfonylpiperazine
CID 113075857
1-(1,3-benzodioxol-5-ylsulfonyl)-4-phenylpiperazine
CID 3153760
2-methyl-6-(4-thiophen-2-ylsulfonylpiperazin-1-yl)-1H-benzimidazole
CID 110643444
N-(1,3-benzodioxol-5-yl)thiophene-2-sulfonamide
CID 651313
1-thiophen-2-ylsulfonylpiperidine
CID 765823
2-[3-(4-thiophen-2-ylsulfonylpiperazin-1-yl)phenoxy]acetic acid
CID 139618989
(2S)-2-[4-(4-thiophen-2-ylsulfonylpiperazin-1-yl)phenyl]propane-1,2-diol
CID 70659611
1,3-benzodioxol-5-yl 1-thiophen-2-ylsulfonylpiperidine-3-carboxylate
CID 43013494
4-thiophen-2-ylsulfonylthiomorpholine
CID 128941068

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-4-thiophen-2-ylsulfonylpiperazine?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-4-thiophen-2-ylsulfonylpiperazine (CID 113079667) is 1-(1,3-benzodioxol-5-yl)-4-thiophen-2-ylsulfonylpiperazine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-4-thiophen-2-ylsulfonylpiperazine?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-4-thiophen-2-ylsulfonylpiperazine is O=S(=O)(c1cccs1)N1CCN(c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-4-thiophen-2-ylsulfonylpiperazine?
The InChIKey is ICXOXZAQTCVACK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4S2/c18-23(19,15-2-1-9-22-15)17-7-5-16(6-8-17)12-3-4-13-14(10-12)21-11-20-13/h1-4,9-10H,5-8,11H2.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-4-thiophen-2-ylsulfonylpiperazine?
1-(1,3-benzodioxol-5-yl)-4-thiophen-2-ylsulfonylpiperazine has a molecular weight of 352.44 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-4-thiophen-2-ylsulfonylpiperazine is sourced from PubChem (CID 113079667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).