N-(6-acetyl-1,3-benzodioxol-5-yl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide

C20H19N3O7S — CID 43053642

IUPACN-(6-acetyl-1,3-benzodioxol-5-yl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
SMILESCC(=O)c1cc2c(cc1NC(=O)c1cccc(S(=O)(=O)N3CCNC(=O)C3)c1)OCO2
InChIInChI=1S/C20H19N3O7S/c1-12(24)15-8-17-18(30-11-29-17)9-16(15)22-20(26)13-3-2-4-14(7-13)31(27,28)23-6-5-21-19(25)10-23/h2-4,7-9H,5-6,10-11H2,1H3,(H,21,25)(H,22,26)
InChIKeyVGXOGYXBBVBZHX-UHFFFAOYSA-N
MW445.45 g/mol
LogP0.99
Rot. Bonds5

About N-(6-acetyl-1,3-benzodioxol-5-yl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide

N-(6-acetyl-1,3-benzodioxol-5-yl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide (PubChem CID 43053642) has the molecular formula C20H19N3O7S and a molecular weight of 445.45 g/mol. Its IUPAC name is N-(6-acetyl-1,3-benzodioxol-5-yl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound NameN-(6-acetyl-1,3-benzodioxol-5-yl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
PubChem CID43053642
Molecular FormulaC20H19N3O7S
Molecular Weight445.45 g/mol
Exact Mass445.09
IUPAC NameN-(6-acetyl-1,3-benzodioxol-5-yl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
SMILESCC(=O)c1cc2c(cc1NC(=O)c1cccc(S(=O)(=O)N3CCNC(=O)C3)c1)OCO2
InChIInChI=1S/C20H19N3O7S/c1-12(24)15-8-17-18(30-11-29-17)9-16(15)22-20(26)13-3-2-4-14(7-13)31(27,28)23-6-5-21-19(25)10-23/h2-4,7-9H,5-6,10-11H2,1H3,(H,21,25)(H,22,26)
InChIKeyVGXOGYXBBVBZHX-UHFFFAOYSA-N
XLogP0.99
TPSA131.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.45
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(dimethylsulfamoyl)phenyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 55985734
N-(2,4-difluorophenyl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 55559568
N-(5-chloro-2-methylphenyl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 46604362
N-(2-chloro-4-fluorophenyl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 55559777
N-(3-methyl-2-pyridinyl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 25332424
N-(3-methylbutan-2-yl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 43053331
3-(3-oxopiperazin-1-yl)sulfonyl-N-(2-phenoxy-3-pyridinyl)benzamide
CID 43068553
3-(3-oxopiperazin-1-yl)sulfonyl-N-(5-pyrrolidin-1-yl-2-pyridinyl)benzamide
CID 30860962
N-(3-chloro-4-cyanophenyl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 30785907
N-(2-amino-2-methylpropyl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide;hydrochloride
CID 119630422
N-(1-ethylbenzimidazol-2-yl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 43053716
ethyl 5-ethyl-2-[[3-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]thiophene-3-carboxylate
CID 43053593

Frequently Asked Questions

What is the IUPAC name of N-(6-acetyl-1,3-benzodioxol-5-yl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide?
The IUPAC name of N-(6-acetyl-1,3-benzodioxol-5-yl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide (CID 43053642) is N-(6-acetyl-1,3-benzodioxol-5-yl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide.
What is the SMILES notation for N-(6-acetyl-1,3-benzodioxol-5-yl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide?
The canonical SMILES for N-(6-acetyl-1,3-benzodioxol-5-yl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide is CC(=O)c1cc2c(cc1NC(=O)c1cccc(S(=O)(=O)N3CCNC(=O)C3)c1)OCO2.
What is the InChIKey of N-(6-acetyl-1,3-benzodioxol-5-yl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide?
The InChIKey is VGXOGYXBBVBZHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O7S/c1-12(24)15-8-17-18(30-11-29-17)9-16(15)22-20(26)13-3-2-4-14(7-13)31(27,28)23-6-5-21-19(25)10-23/h2-4,7-9H,5-6,10-11H2,1H3,(H,21,25)(H,22,26).
What are the key properties of N-(6-acetyl-1,3-benzodioxol-5-yl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide?
N-(6-acetyl-1,3-benzodioxol-5-yl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide has a molecular weight of 445.45 g/mol, XLogP of 0.99, 5 rotatable bonds, 2 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)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 43053642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).