N-(6-acetyl-1,3-benzodioxol-5-yl)-4-piperidin-1-ylsulfonylbenzenesulfonamide

C20H22N2O7S2 — CID 1448342

IUPACN-(6-acetyl-1,3-benzodioxol-5-yl)-4-piperidin-1-ylsulfonylbenzenesulfonamide
SMILESCC(=O)c1cc2c(cc1NS(=O)(=O)c1ccc(S(=O)(=O)N3CCCCC3)cc1)OCO2
InChIInChI=1S/C20H22N2O7S2/c1-14(23)17-11-19-20(29-13-28-19)12-18(17)21-30(24,25)15-5-7-16(8-6-15)31(26,27)22-9-3-2-4-10-22/h5-8,11-12,21H,2-4,9-10,13H2,1H3
InChIKeyRAVLYTZGLRLFFT-UHFFFAOYSA-N
MW466.54 g/mol
LogP2.59
Rot. Bonds6

About N-(6-acetyl-1,3-benzodioxol-5-yl)-4-piperidin-1-ylsulfonylbenzenesulfonamide

N-(6-acetyl-1,3-benzodioxol-5-yl)-4-piperidin-1-ylsulfonylbenzenesulfonamide (PubChem CID 1448342) has the molecular formula C20H22N2O7S2 and a molecular weight of 466.54 g/mol. Its IUPAC name is N-(6-acetyl-1,3-benzodioxol-5-yl)-4-piperidin-1-ylsulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-(6-acetyl-1,3-benzodioxol-5-yl)-4-piperidin-1-ylsulfonylbenzenesulfonamide
PubChem CID1448342
Molecular FormulaC20H22N2O7S2
Molecular Weight466.54 g/mol
Exact Mass466.09
IUPAC NameN-(6-acetyl-1,3-benzodioxol-5-yl)-4-piperidin-1-ylsulfonylbenzenesulfonamide
SMILESCC(=O)c1cc2c(cc1NS(=O)(=O)c1ccc(S(=O)(=O)N3CCCCC3)cc1)OCO2
InChIInChI=1S/C20H22N2O7S2/c1-14(23)17-11-19-20(29-13-28-19)12-18(17)21-30(24,25)15-5-7-16(8-6-15)31(26,27)22-9-3-2-4-10-22/h5-8,11-12,21H,2-4,9-10,13H2,1H3
InChIKeyRAVLYTZGLRLFFT-UHFFFAOYSA-N
XLogP2.59
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(6-acetyl-1,3-benzodioxol-5-yl)-4-bromobenzenesulfonamide
CID 1448349
N-(6-acetyl-1,3-benzodioxol-5-yl)-4-propan-2-ylbenzenesulfonamide
CID 3583124
N-(6-acetyl-1,3-benzodioxol-5-yl)-3-chloro-4-fluorobenzenesulfonamide
CID 5020246
N-(6-acetyl-1,3-benzodioxol-5-yl)-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
CID 22519008
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[3-(azepan-1-ylsulfonyl)anilino]acetamide
CID 25394504
N-(6-acetyl-1,3-benzodioxol-5-yl)-1-naphthalen-2-ylsulfonylpiperidine-4-carboxamide
CID 31289668
4-chloro-N,N-dimethyl-2-[(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylamino]benzamide
CID 55604034
N-(1,3-benzodioxol-5-yl)-2-methyl-5-piperidin-1-ylsulfonylbenzamide
CID 8701185
4-acetyl-N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]benzenesulfonamide
CID 4968859
N-(6-acetyl-1,3-benzodioxol-5-yl)-6-morpholin-4-ylsulfonyl-2-oxo-1H-quinoline-4-carboxamide
CID 55340988
N-(6-acetyl-1,3-benzodioxol-5-yl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 43053642
N-(2-ethylphenyl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide
CID 2696858

Frequently Asked Questions

What is the IUPAC name of N-(6-acetyl-1,3-benzodioxol-5-yl)-4-piperidin-1-ylsulfonylbenzenesulfonamide?
The IUPAC name of N-(6-acetyl-1,3-benzodioxol-5-yl)-4-piperidin-1-ylsulfonylbenzenesulfonamide (CID 1448342) is N-(6-acetyl-1,3-benzodioxol-5-yl)-4-piperidin-1-ylsulfonylbenzenesulfonamide.
What is the SMILES notation for N-(6-acetyl-1,3-benzodioxol-5-yl)-4-piperidin-1-ylsulfonylbenzenesulfonamide?
The canonical SMILES for N-(6-acetyl-1,3-benzodioxol-5-yl)-4-piperidin-1-ylsulfonylbenzenesulfonamide is CC(=O)c1cc2c(cc1NS(=O)(=O)c1ccc(S(=O)(=O)N3CCCCC3)cc1)OCO2.
What is the InChIKey of N-(6-acetyl-1,3-benzodioxol-5-yl)-4-piperidin-1-ylsulfonylbenzenesulfonamide?
The InChIKey is RAVLYTZGLRLFFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O7S2/c1-14(23)17-11-19-20(29-13-28-19)12-18(17)21-30(24,25)15-5-7-16(8-6-15)31(26,27)22-9-3-2-4-10-22/h5-8,11-12,21H,2-4,9-10,13H2,1H3.
What are the key properties of N-(6-acetyl-1,3-benzodioxol-5-yl)-4-piperidin-1-ylsulfonylbenzenesulfonamide?
N-(6-acetyl-1,3-benzodioxol-5-yl)-4-piperidin-1-ylsulfonylbenzenesulfonamide has a molecular weight of 466.54 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-acetyl-1,3-benzodioxol-5-yl)-4-piperidin-1-ylsulfonylbenzenesulfonamide is sourced from PubChem (CID 1448342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).