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

C16H16BrN7O2S — CID 11698103

IUPAC4-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Nc2ncc(Br)c(Nc3cc(C4CC4)[nH]n3)n2)cc1
InChIInChI=1S/C16H16BrN7O2S/c17-12-8-19-16(20-10-3-5-11(6-4-10)27(18,25)26)22-15(12)21-14-7-13(23-24-14)9-1-2-9/h3-9H,1-2H2,(H2,18,25,26)(H3,19,20,21,22,23,24)
InChIKeyBRICWDGCXPLSQR-UHFFFAOYSA-N
MW450.32 g/mol
LogP2.97
Rot. Bonds6

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

4-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 11698103) has the molecular formula C16H16BrN7O2S and a molecular weight of 450.32 g/mol. Its IUPAC name is 4-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID11698103
Molecular FormulaC16H16BrN7O2S
Molecular Weight450.32 g/mol
Exact Mass449.03
IUPAC Name4-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Nc2ncc(Br)c(Nc3cc(C4CC4)[nH]n3)n2)cc1
InChIInChI=1S/C16H16BrN7O2S/c17-12-8-19-16(20-10-3-5-11(6-4-10)27(18,25)26)22-15(12)21-14-7-13(23-24-14)9-1-2-9/h3-9H,1-2H2,(H2,18,25,26)(H3,19,20,21,22,23,24)
InChIKeyBRICWDGCXPLSQR-UHFFFAOYSA-N
XLogP2.97
TPSA138.68 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.32
LogP ≤ 52.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 4-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide (CID 11698103) is 4-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide is NS(=O)(=O)c1ccc(Nc2ncc(Br)c(Nc3cc(C4CC4)[nH]n3)n2)cc1.
What is the InChIKey of 4-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is BRICWDGCXPLSQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN7O2S/c17-12-8-19-16(20-10-3-5-11(6-4-10)27(18,25)26)22-15(12)21-14-7-13(23-24-14)9-1-2-9/h3-9H,1-2H2,(H2,18,25,26)(H3,19,20,21,22,23,24).
What are the key properties of 4-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide?
4-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 450.32 g/mol, XLogP of 2.97, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 11698103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).