3-[[4-[2-(diethylamino)-4-pyridinyl]pyrimidin-2-yl]amino]benzenesulfonamide

C19H22N6O2S — CID 71458571

IUPAC3-[[4-[2-(diethylamino)-4-pyridinyl]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCCN(CC)c1cc(-c2ccnc(Nc3cccc(S(N)(=O)=O)c3)n2)ccn1
InChIInChI=1S/C19H22N6O2S/c1-3-25(4-2)18-12-14(8-10-21-18)17-9-11-22-19(24-17)23-15-6-5-7-16(13-15)28(20,26)27/h5-13H,3-4H2,1-2H3,(H2,20,26,27)(H,22,23,24)
InChIKeyCICSYFWWWTXRPT-UHFFFAOYSA-N
MW398.49 g/mol
LogP2.78
Rot. Bonds7

About 3-[[4-[2-(diethylamino)-4-pyridinyl]pyrimidin-2-yl]amino]benzenesulfonamide

3-[[4-[2-(diethylamino)-4-pyridinyl]pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 71458571) has the molecular formula C19H22N6O2S and a molecular weight of 398.49 g/mol. Its IUPAC name is 3-[[4-[2-(diethylamino)-4-pyridinyl]pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name3-[[4-[2-(diethylamino)-4-pyridinyl]pyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID71458571
Molecular FormulaC19H22N6O2S
Molecular Weight398.49 g/mol
Exact Mass398.15
IUPAC Name3-[[4-[2-(diethylamino)-4-pyridinyl]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCCN(CC)c1cc(-c2ccnc(Nc3cccc(S(N)(=O)=O)c3)n2)ccn1
InChIInChI=1S/C19H22N6O2S/c1-3-25(4-2)18-12-14(8-10-21-18)17-9-11-22-19(24-17)23-15-6-5-7-16(13-15)28(20,26)27/h5-13H,3-4H2,1-2H3,(H2,20,26,27)(H,22,23,24)
InChIKeyCICSYFWWWTXRPT-UHFFFAOYSA-N
XLogP2.78
TPSA114.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-(diethylamino)-4-pyridinyl]pyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 3-[[4-[2-(diethylamino)-4-pyridinyl]pyrimidin-2-yl]amino]benzenesulfonamide (CID 71458571) is 3-[[4-[2-(diethylamino)-4-pyridinyl]pyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 3-[[4-[2-(diethylamino)-4-pyridinyl]pyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 3-[[4-[2-(diethylamino)-4-pyridinyl]pyrimidin-2-yl]amino]benzenesulfonamide is CCN(CC)c1cc(-c2ccnc(Nc3cccc(S(N)(=O)=O)c3)n2)ccn1.
What is the InChIKey of 3-[[4-[2-(diethylamino)-4-pyridinyl]pyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is CICSYFWWWTXRPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O2S/c1-3-25(4-2)18-12-14(8-10-21-18)17-9-11-22-19(24-17)23-15-6-5-7-16(13-15)28(20,26)27/h5-13H,3-4H2,1-2H3,(H2,20,26,27)(H,22,23,24).
What are the key properties of 3-[[4-[2-(diethylamino)-4-pyridinyl]pyrimidin-2-yl]amino]benzenesulfonamide?
3-[[4-[2-(diethylamino)-4-pyridinyl]pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 398.49 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-(diethylamino)-4-pyridinyl]pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 71458571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).