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

C26H26N4O5S — CID 67478372

IUPAC4-[1-[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]piperidin-4-yl]-N-pyrimidin-4-ylbenzenesulfonamide
SMILESO=C(N1CCC(c2ccc(S(=O)(=O)Nc3ccncn3)cc2)CC1)C1(c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C26H26N4O5S/c31-25(26(10-11-26)20-3-6-22-23(15-20)35-17-34-22)30-13-8-19(9-14-30)18-1-4-21(5-2-18)36(32,33)29-24-7-12-27-16-28-24/h1-7,12,15-16,19H,8-11,13-14,17H2,(H,27,28,29)
InChIKeyZARKNWFFELQUEX-UHFFFAOYSA-N
MW506.58 g/mol
LogP3.44
Rot. Bonds6

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

4-[1-[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]piperidin-4-yl]-N-pyrimidin-4-ylbenzenesulfonamide (PubChem CID 67478372) has the molecular formula C26H26N4O5S and a molecular weight of 506.58 g/mol. Its IUPAC name is 4-[1-[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]piperidin-4-yl]-N-pyrimidin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-[1-[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]piperidin-4-yl]-N-pyrimidin-4-ylbenzenesulfonamide
PubChem CID67478372
Molecular FormulaC26H26N4O5S
Molecular Weight506.58 g/mol
Exact Mass506.16
IUPAC Name4-[1-[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]piperidin-4-yl]-N-pyrimidin-4-ylbenzenesulfonamide
SMILESO=C(N1CCC(c2ccc(S(=O)(=O)Nc3ccncn3)cc2)CC1)C1(c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C26H26N4O5S/c31-25(26(10-11-26)20-3-6-22-23(15-20)35-17-34-22)30-13-8-19(9-14-30)18-1-4-21(5-2-18)36(32,33)29-24-7-12-27-16-28-24/h1-7,12,15-16,19H,8-11,13-14,17H2,(H,27,28,29)
InChIKeyZARKNWFFELQUEX-UHFFFAOYSA-N
XLogP3.44
TPSA110.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.58
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[4-[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]piperazin-1-yl]-N-pyrimidin-2-ylbenzenesulfonamide
CID 67478395
N-pyrimidin-4-yl-4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]benzenesulfonamide
CID 59465873
N-(1,3-benzodioxol-5-yl)-1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentanecarbonyl]piperidine-4-carboxamide
CID 39641294
3-(1,3-benzodioxol-5-yl)-N-(4-methylphenyl)sulfonylpyrrolidine-1-carboxamide
CID 110423947
[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-morpholin-4-ylmethanone
CID 113198624
4-[4-[2-(2,4-difluorophenyl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide
CID 59465978
1-(1,3-benzodioxol-5-yl)-N-[5-(4-methylsulfonylphenyl)-2-pyridinyl]cyclopropane-1-carboxamide
CID 16678732
[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 113198678
ethyl (3R)-1-[1-(1,3-benzodioxol-5-yl)cyclohexanecarbonyl]piperidine-3-carboxylate
CID 95351106
[4-[cyclopropyl(pyrimidin-4-yl)amino]piperidin-1-yl]-[1-(4-fluorophenyl)cyclopropyl]methanone
CID 126889953
N-[4-(pyrimidin-4-ylsulfamoyl)phenyl]acetamide
CID 121014999
1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-[[(2R)-oxolan-2-yl]methylsulfamoyl]phenyl]phenyl]cyclopropane-1-carboxamide
CID 59206569

Frequently Asked Questions

What is the IUPAC name of 4-[1-[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]piperidin-4-yl]-N-pyrimidin-4-ylbenzenesulfonamide?
The IUPAC name of 4-[1-[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]piperidin-4-yl]-N-pyrimidin-4-ylbenzenesulfonamide (CID 67478372) is 4-[1-[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]piperidin-4-yl]-N-pyrimidin-4-ylbenzenesulfonamide.
What is the SMILES notation for 4-[1-[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]piperidin-4-yl]-N-pyrimidin-4-ylbenzenesulfonamide?
The canonical SMILES for 4-[1-[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]piperidin-4-yl]-N-pyrimidin-4-ylbenzenesulfonamide is O=C(N1CCC(c2ccc(S(=O)(=O)Nc3ccncn3)cc2)CC1)C1(c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 4-[1-[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]piperidin-4-yl]-N-pyrimidin-4-ylbenzenesulfonamide?
The InChIKey is ZARKNWFFELQUEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O5S/c31-25(26(10-11-26)20-3-6-22-23(15-20)35-17-34-22)30-13-8-19(9-14-30)18-1-4-21(5-2-18)36(32,33)29-24-7-12-27-16-28-24/h1-7,12,15-16,19H,8-11,13-14,17H2,(H,27,28,29).
What are the key properties of 4-[1-[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]piperidin-4-yl]-N-pyrimidin-4-ylbenzenesulfonamide?
4-[1-[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]piperidin-4-yl]-N-pyrimidin-4-ylbenzenesulfonamide has a molecular weight of 506.58 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]piperidin-4-yl]-N-pyrimidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 67478372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).