4-[4-[6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazine-1-carbonyl]benzenesulfonamide

C20H21N7O3S — CID 71800146

IUPAC4-[4-[6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazine-1-carbonyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(C(=O)N2CCN(c3cc(Nc4ccccn4)ncn3)CC2)cc1
InChIInChI=1S/C20H21N7O3S/c21-31(29,30)16-6-4-15(5-7-16)20(28)27-11-9-26(10-12-27)19-13-18(23-14-24-19)25-17-3-1-2-8-22-17/h1-8,13-14H,9-12H2,(H2,21,29,30)(H,22,23,24,25)
InChIKeyZUDVGBDKBCDVRC-UHFFFAOYSA-N
MW439.50 g/mol
LogP1.23
Rot. Bonds5

About 4-[4-[6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazine-1-carbonyl]benzenesulfonamide

4-[4-[6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazine-1-carbonyl]benzenesulfonamide (PubChem CID 71800146) has the molecular formula C20H21N7O3S and a molecular weight of 439.50 g/mol. Its IUPAC name is 4-[4-[6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazine-1-carbonyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[4-[6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazine-1-carbonyl]benzenesulfonamide
PubChem CID71800146
Molecular FormulaC20H21N7O3S
Molecular Weight439.50 g/mol
Exact Mass439.14
IUPAC Name4-[4-[6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazine-1-carbonyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(C(=O)N2CCN(c3cc(Nc4ccccn4)ncn3)CC2)cc1
InChIInChI=1S/C20H21N7O3S/c21-31(29,30)16-6-4-15(5-7-16)20(28)27-11-9-26(10-12-27)19-13-18(23-14-24-19)25-17-3-1-2-8-22-17/h1-8,13-14H,9-12H2,(H2,21,29,30)(H,22,23,24,25)
InChIKeyZUDVGBDKBCDVRC-UHFFFAOYSA-N
XLogP1.23
TPSA134.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.50
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

Ipsapirone
CID 56971
Revospirone
CID 72024
Benzo[e]pyrimido[5,4-b][1,4]diazepin-6(11H)-one, 6
CID 53319075
US10450297, Example 53
CID 57584626
N-[[4-(benzenesulfonamidomethyl)phenyl]methyl]-4-[(pyrimidin-2-ylamino)methyl]benzamide
CID 130431495
N-[4-(Pyrimidin-2-ylsulfamoyl)-phenyl]-benzamide
CID 1084460
4-({4-[3-(Piperidin-1-Ylcarbonyl)phenyl]pyrimidin-2-Yl}amino)benzenesulfonamide
CID 60210977
Benzo[e]pyrimido[5,4-b][1,4]diazepin-6(11H)-one, 5
CID 57340654
N-[2,4-difluoro-3-[8-methyl-7-oxo-2-(pyridin-3-ylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]propane-1-sulfonamide
CID 70696131
3-[ethyl(phenyl)sulfamoyl]-N-(5-methylpyridin-2-yl)benzamide
CID 24816731
{4-[(dipropylamino)sulfonyl]phenyl}-N-(2-pyridyl)carboxamide
CID 17385730
2-amino-5-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-N-pyridin-3-ylpyridine-3-carboxamide
CID 10275824

Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazine-1-carbonyl]benzenesulfonamide?
The IUPAC name of 4-[4-[6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazine-1-carbonyl]benzenesulfonamide (CID 71800146) is 4-[4-[6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazine-1-carbonyl]benzenesulfonamide.
What is the SMILES notation for 4-[4-[6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazine-1-carbonyl]benzenesulfonamide?
The canonical SMILES for 4-[4-[6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazine-1-carbonyl]benzenesulfonamide is NS(=O)(=O)c1ccc(C(=O)N2CCN(c3cc(Nc4ccccn4)ncn3)CC2)cc1.
What is the InChIKey of 4-[4-[6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazine-1-carbonyl]benzenesulfonamide?
The InChIKey is ZUDVGBDKBCDVRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O3S/c21-31(29,30)16-6-4-15(5-7-16)20(28)27-11-9-26(10-12-27)19-13-18(23-14-24-19)25-17-3-1-2-8-22-17/h1-8,13-14H,9-12H2,(H2,21,29,30)(H,22,23,24,25).
What are the key properties of 4-[4-[6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazine-1-carbonyl]benzenesulfonamide?
4-[4-[6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazine-1-carbonyl]benzenesulfonamide has a molecular weight of 439.50 g/mol, XLogP of 1.23, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazine-1-carbonyl]benzenesulfonamide is sourced from PubChem (CID 71800146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).