3-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]benzenesulfonamide

C16H15ClN6O2S — CID 50943292

IUPAC3-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(-c2ncc(Cl)c(Nc3cc(C4CC4)[nH]n3)n2)c1
InChIInChI=1S/C16H15ClN6O2S/c17-12-8-19-15(10-2-1-3-11(6-10)26(18,24)25)21-16(12)20-14-7-13(22-23-14)9-4-5-9/h1-3,6-9H,4-5H2,(H2,18,24,25)(H2,19,20,21,22,23)
InChIKeyFXOHCTKPTOIZGK-UHFFFAOYSA-N
MW390.86 g/mol
LogP2.79
Rot. Bonds5

About 3-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]benzenesulfonamide

3-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]benzenesulfonamide (PubChem CID 50943292) has the molecular formula C16H15ClN6O2S and a molecular weight of 390.86 g/mol. Its IUPAC name is 3-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]benzenesulfonamide
PubChem CID50943292
Molecular FormulaC16H15ClN6O2S
Molecular Weight390.86 g/mol
Exact Mass390.07
IUPAC Name3-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(-c2ncc(Cl)c(Nc3cc(C4CC4)[nH]n3)n2)c1
InChIInChI=1S/C16H15ClN6O2S/c17-12-8-19-15(10-2-1-3-11(6-10)26(18,24)25)21-16(12)20-14-7-13(22-23-14)9-4-5-9/h1-3,6-9H,4-5H2,(H2,18,24,25)(H2,19,20,21,22,23)
InChIKeyFXOHCTKPTOIZGK-UHFFFAOYSA-N
XLogP2.79
TPSA126.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.86
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]benzenesulfonamide?
The IUPAC name of 3-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]benzenesulfonamide (CID 50943292) is 3-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]benzenesulfonamide.
What is the SMILES notation for 3-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]benzenesulfonamide?
The canonical SMILES for 3-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]benzenesulfonamide is NS(=O)(=O)c1cccc(-c2ncc(Cl)c(Nc3cc(C4CC4)[nH]n3)n2)c1.
What is the InChIKey of 3-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]benzenesulfonamide?
The InChIKey is FXOHCTKPTOIZGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN6O2S/c17-12-8-19-15(10-2-1-3-11(6-10)26(18,24)25)21-16(12)20-14-7-13(22-23-14)9-4-5-9/h1-3,6-9H,4-5H2,(H2,18,24,25)(H2,19,20,21,22,23).
What are the key properties of 3-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]benzenesulfonamide?
3-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]benzenesulfonamide has a molecular weight of 390.86 g/mol, XLogP of 2.79, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]benzenesulfonamide is sourced from PubChem (CID 50943292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).