5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indole

C20H23N3O4S — CID 22583473

IUPAC5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indole
SMILESO=S(=O)(c1ccc2c(c1)CCN2)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C20H23N3O4S/c24-28(25,17-2-3-18-16(12-17)5-6-21-18)23-9-7-22(8-10-23)13-15-1-4-19-20(11-15)27-14-26-19/h1-4,11-12,21H,5-10,13-14H2
InChIKeyVGWYEKJEGORJLK-UHFFFAOYSA-N
MW401.49 g/mol
LogP1.89
Rot. Bonds4

About 5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indole

5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indole (PubChem CID 22583473) has the molecular formula C20H23N3O4S and a molecular weight of 401.49 g/mol. Its IUPAC name is 5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indole.

Molecular Properties

Compound Name5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indole
PubChem CID22583473
Molecular FormulaC20H23N3O4S
Molecular Weight401.49 g/mol
Exact Mass401.14
IUPAC Name5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indole
SMILESO=S(=O)(c1ccc2c(c1)CCN2)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C20H23N3O4S/c24-28(25,17-2-3-18-16(12-17)5-6-21-18)23-9-7-22(8-10-23)13-15-1-4-19-20(11-15)27-14-26-19/h1-4,11-12,21H,5-10,13-14H2
InChIKeyVGWYEKJEGORJLK-UHFFFAOYSA-N
XLogP1.89
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indole with MolForge

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-4-(4-chlorophenyl)sulfonylpiperazine
CID 1131734
N-(1,3-benzodioxol-5-ylmethyl)-4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonylbenzenesulfonamide
CID 1442166
1-(1,3-benzodioxol-5-ylmethyl)-4-(4-ethoxyphenyl)sulfonylpiperazine
CID 1085687
1-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluoro-3-methoxyphenyl)sulfonylpiperazine
CID 6491446
1-(1,3-benzodioxol-5-ylsulfonyl)-4-(pyridin-3-ylmethyl)piperazine
CID 113074190
4-(2,3-dihydro-1H-indol-5-ylsulfonyl)thiomorpholine
CID 43119942
1-(1,3-benzodioxol-5-ylmethyl)-4-[4-[(2R)-2-methylpiperidin-1-yl]sulfonylphenyl]sulfonylpiperazine
CID 25410614
1-[5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-2-methoxyphenyl]pyrrolidin-2-one
CID 43908177
1-[(3,4-difluorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine
CID 78795718
1-(1,3-benzodioxol-5-ylmethyl)-4-(5-chlorothiophen-2-yl)sulfonylpiperazine
CID 4082151
5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-6-methyl-1H-pyrimidine-2,4-dione
CID 1263753
1-[5-(benzenesulfonyl)-2-chlorophenyl]sulfonyl-4-(1,3-benzodioxol-5-ylmethyl)piperazine
CID 57430503

Frequently Asked Questions

What is the IUPAC name of 5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indole?
The IUPAC name of 5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indole (CID 22583473) is 5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indole.
What is the SMILES notation for 5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indole?
The canonical SMILES for 5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indole is O=S(=O)(c1ccc2c(c1)CCN2)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indole?
The InChIKey is VGWYEKJEGORJLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4S/c24-28(25,17-2-3-18-16(12-17)5-6-21-18)23-9-7-22(8-10-23)13-15-1-4-19-20(11-15)27-14-26-19/h1-4,11-12,21H,5-10,13-14H2.
What are the key properties of 5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indole?
5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indole has a molecular weight of 401.49 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indole is sourced from PubChem (CID 22583473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).