3-[1-(1-phenylcyclopropanecarbonyl)piperidin-4-yl]-2-(tetrazolidin-5-yl)benzenesulfonamide

C22H28N6O3S — CID 134823553

IUPAC3-[1-(1-phenylcyclopropanecarbonyl)piperidin-4-yl]-2-(tetrazolidin-5-yl)benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(C2CCN(C(=O)C3(c4ccccc4)CC3)CC2)c1C1NNNN1
InChIInChI=1S/C22H28N6O3S/c23-32(30,31)18-8-4-7-17(19(18)20-24-26-27-25-20)15-9-13-28(14-10-15)21(29)22(11-12-22)16-5-2-1-3-6-16/h1-8,15,20,24-27H,9-14H2,(H2,23,30,31)
InChIKeyIHQOPIZEAQGVON-UHFFFAOYSA-N
MW456.57 g/mol
LogP0.89
Rot. Bonds5

About 3-[1-(1-phenylcyclopropanecarbonyl)piperidin-4-yl]-2-(tetrazolidin-5-yl)benzenesulfonamide

3-[1-(1-phenylcyclopropanecarbonyl)piperidin-4-yl]-2-(tetrazolidin-5-yl)benzenesulfonamide (PubChem CID 134823553) has the molecular formula C22H28N6O3S and a molecular weight of 456.57 g/mol. Its IUPAC name is 3-[1-(1-phenylcyclopropanecarbonyl)piperidin-4-yl]-2-(tetrazolidin-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-[1-(1-phenylcyclopropanecarbonyl)piperidin-4-yl]-2-(tetrazolidin-5-yl)benzenesulfonamide
PubChem CID134823553
Molecular FormulaC22H28N6O3S
Molecular Weight456.57 g/mol
Exact Mass456.19
IUPAC Name3-[1-(1-phenylcyclopropanecarbonyl)piperidin-4-yl]-2-(tetrazolidin-5-yl)benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(C2CCN(C(=O)C3(c4ccccc4)CC3)CC2)c1C1NNNN1
InChIInChI=1S/C22H28N6O3S/c23-32(30,31)18-8-4-7-17(19(18)20-24-26-27-25-20)15-9-13-28(14-10-15)21(29)22(11-12-22)16-5-2-1-3-6-16/h1-8,15,20,24-27H,9-14H2,(H2,23,30,31)
InChIKeyIHQOPIZEAQGVON-UHFFFAOYSA-N
XLogP0.89
TPSA128.59 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 50.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(1-phenylcyclopropanecarbonyl)piperidin-4-yl]-2-(tetrazolidin-5-yl)benzenesulfonamide?
The IUPAC name of 3-[1-(1-phenylcyclopropanecarbonyl)piperidin-4-yl]-2-(tetrazolidin-5-yl)benzenesulfonamide (CID 134823553) is 3-[1-(1-phenylcyclopropanecarbonyl)piperidin-4-yl]-2-(tetrazolidin-5-yl)benzenesulfonamide.
What is the SMILES notation for 3-[1-(1-phenylcyclopropanecarbonyl)piperidin-4-yl]-2-(tetrazolidin-5-yl)benzenesulfonamide?
The canonical SMILES for 3-[1-(1-phenylcyclopropanecarbonyl)piperidin-4-yl]-2-(tetrazolidin-5-yl)benzenesulfonamide is NS(=O)(=O)c1cccc(C2CCN(C(=O)C3(c4ccccc4)CC3)CC2)c1C1NNNN1.
What is the InChIKey of 3-[1-(1-phenylcyclopropanecarbonyl)piperidin-4-yl]-2-(tetrazolidin-5-yl)benzenesulfonamide?
The InChIKey is IHQOPIZEAQGVON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O3S/c23-32(30,31)18-8-4-7-17(19(18)20-24-26-27-25-20)15-9-13-28(14-10-15)21(29)22(11-12-22)16-5-2-1-3-6-16/h1-8,15,20,24-27H,9-14H2,(H2,23,30,31).
What are the key properties of 3-[1-(1-phenylcyclopropanecarbonyl)piperidin-4-yl]-2-(tetrazolidin-5-yl)benzenesulfonamide?
3-[1-(1-phenylcyclopropanecarbonyl)piperidin-4-yl]-2-(tetrazolidin-5-yl)benzenesulfonamide has a molecular weight of 456.57 g/mol, XLogP of 0.89, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1-phenylcyclopropanecarbonyl)piperidin-4-yl]-2-(tetrazolidin-5-yl)benzenesulfonamide is sourced from PubChem (CID 134823553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).