4-[4-[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]piperazin-1-yl]-N-pyrimidin-2-ylbenzenesulfonamide

C25H25N5O5S — CID 67478395

IUPAC4-[4-[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]piperazin-1-yl]-N-pyrimidin-2-ylbenzenesulfonamide
SMILESO=C(N1CCN(c2ccc(S(=O)(=O)Nc3ncccn3)cc2)CC1)C1(c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C25H25N5O5S/c31-23(25(8-9-25)18-2-7-21-22(16-18)35-17-34-21)30-14-12-29(13-15-30)19-3-5-20(6-4-19)36(32,33)28-24-26-10-1-11-27-24/h1-7,10-11,16H,8-9,12-15,17H2,(H,26,27,28)
InChIKeyDUSBVLVKWUKKJW-UHFFFAOYSA-N
MW507.57 g/mol
LogP2.39
Rot. Bonds6

About 4-[4-[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]piperazin-1-yl]-N-pyrimidin-2-ylbenzenesulfonamide

4-[4-[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]piperazin-1-yl]-N-pyrimidin-2-ylbenzenesulfonamide (PubChem CID 67478395) has the molecular formula C25H25N5O5S and a molecular weight of 507.57 g/mol. Its IUPAC name is 4-[4-[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]piperazin-1-yl]-N-pyrimidin-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-[4-[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]piperazin-1-yl]-N-pyrimidin-2-ylbenzenesulfonamide
PubChem CID67478395
Molecular FormulaC25H25N5O5S
Molecular Weight507.57 g/mol
Exact Mass507.16
IUPAC Name4-[4-[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]piperazin-1-yl]-N-pyrimidin-2-ylbenzenesulfonamide
SMILESO=C(N1CCN(c2ccc(S(=O)(=O)Nc3ncccn3)cc2)CC1)C1(c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C25H25N5O5S/c31-23(25(8-9-25)18-2-7-21-22(16-18)35-17-34-21)30-14-12-29(13-15-30)19-3-5-20(6-4-19)36(32,33)28-24-26-10-1-11-27-24/h1-7,10-11,16H,8-9,12-15,17H2,(H,26,27,28)
InChIKeyDUSBVLVKWUKKJW-UHFFFAOYSA-N
XLogP2.39
TPSA113.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.57
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-[1-[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]piperidin-4-yl]-N-pyrimidin-4-ylbenzenesulfonamide
CID 67478372
[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-(4-phenylpiperazin-1-yl)methanone
CID 113198662
[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 113198678
N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 1164335
[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-morpholin-4-ylmethanone
CID 113198624
1-(1,3-benzodioxol-5-yl)-N-[6-(4-piperidin-1-ylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide
CID 16679324
4-[4-[(2S)-2-(6-chloroindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-2-ylbenzenesulfonamide;molecular hydrogen
CID 160915689
N-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-benzodioxole-5-sulfonamide
CID 112981618
2-[4-[4-(4-acetylpiperazin-1-yl)sulfonylphenyl]-2-pyridinyl]-1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]ethanone
CID 158015134
[1-(1,3-benzodioxol-5-yl)cyclopropyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 113198898
4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methyl-3-pyridinyl]-N-methylbenzenesulfonamide
CID 148632679
4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentanecarbonyl]-N,N-dimethylpiperazine-1-sulfonamide
CID 46483094

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]piperazin-1-yl]-N-pyrimidin-2-ylbenzenesulfonamide?
The IUPAC name of 4-[4-[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]piperazin-1-yl]-N-pyrimidin-2-ylbenzenesulfonamide (CID 67478395) is 4-[4-[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]piperazin-1-yl]-N-pyrimidin-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-[4-[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]piperazin-1-yl]-N-pyrimidin-2-ylbenzenesulfonamide?
The canonical SMILES for 4-[4-[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]piperazin-1-yl]-N-pyrimidin-2-ylbenzenesulfonamide is O=C(N1CCN(c2ccc(S(=O)(=O)Nc3ncccn3)cc2)CC1)C1(c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 4-[4-[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]piperazin-1-yl]-N-pyrimidin-2-ylbenzenesulfonamide?
The InChIKey is DUSBVLVKWUKKJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O5S/c31-23(25(8-9-25)18-2-7-21-22(16-18)35-17-34-21)30-14-12-29(13-15-30)19-3-5-20(6-4-19)36(32,33)28-24-26-10-1-11-27-24/h1-7,10-11,16H,8-9,12-15,17H2,(H,26,27,28).
What are the key properties of 4-[4-[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]piperazin-1-yl]-N-pyrimidin-2-ylbenzenesulfonamide?
4-[4-[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]piperazin-1-yl]-N-pyrimidin-2-ylbenzenesulfonamide has a molecular weight of 507.57 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]piperazin-1-yl]-N-pyrimidin-2-ylbenzenesulfonamide is sourced from PubChem (CID 67478395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).