4-[[5-bromo-4-[[(2R)-1-cyclohexyl-3-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide

C19H26BrN5O3S — CID 58891126

IUPAC4-[[5-bromo-4-[[(2R)-1-cyclohexyl-3-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Nc2ncc(Br)c(N[C@@H](CO)CC3CCCCC3)n2)cc1
InChIInChI=1S/C19H26BrN5O3S/c20-17-11-22-19(24-14-6-8-16(9-7-14)29(21,27)28)25-18(17)23-15(12-26)10-13-4-2-1-3-5-13/h6-9,11,13,15,26H,1-5,10,12H2,(H2,21,27,28)(H2,22,23,24,25)/t15-/m1/s1
InChIKeyREFWQLGSUZABCN-OAHLLOKOSA-N
MW484.42 g/mol
LogP3.37
Rot. Bonds8

About 4-[[5-bromo-4-[[(2R)-1-cyclohexyl-3-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide

4-[[5-bromo-4-[[(2R)-1-cyclohexyl-3-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 58891126) has the molecular formula C19H26BrN5O3S and a molecular weight of 484.42 g/mol. Its IUPAC name is 4-[[5-bromo-4-[[(2R)-1-cyclohexyl-3-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[5-bromo-4-[[(2R)-1-cyclohexyl-3-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID58891126
Molecular FormulaC19H26BrN5O3S
Molecular Weight484.42 g/mol
Exact Mass483.09
IUPAC Name4-[[5-bromo-4-[[(2R)-1-cyclohexyl-3-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Nc2ncc(Br)c(N[C@@H](CO)CC3CCCCC3)n2)cc1
InChIInChI=1S/C19H26BrN5O3S/c20-17-11-22-19(24-14-6-8-16(9-7-14)29(21,27)28)25-18(17)23-15(12-26)10-13-4-2-1-3-5-13/h6-9,11,13,15,26H,1-5,10,12H2,(H2,21,27,28)(H2,22,23,24,25)/t15-/m1/s1
InChIKeyREFWQLGSUZABCN-OAHLLOKOSA-N
XLogP3.37
TPSA130.23 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.42
LogP ≤ 53.37
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-[[(2R)-1-cyclohexyl-3-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 4-[[5-bromo-4-[[(2R)-1-cyclohexyl-3-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide (CID 58891126) is 4-[[5-bromo-4-[[(2R)-1-cyclohexyl-3-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[5-bromo-4-[[(2R)-1-cyclohexyl-3-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[5-bromo-4-[[(2R)-1-cyclohexyl-3-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide is NS(=O)(=O)c1ccc(Nc2ncc(Br)c(N[C@@H](CO)CC3CCCCC3)n2)cc1.
What is the InChIKey of 4-[[5-bromo-4-[[(2R)-1-cyclohexyl-3-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is REFWQLGSUZABCN-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H26BrN5O3S/c20-17-11-22-19(24-14-6-8-16(9-7-14)29(21,27)28)25-18(17)23-15(12-26)10-13-4-2-1-3-5-13/h6-9,11,13,15,26H,1-5,10,12H2,(H2,21,27,28)(H2,22,23,24,25)/t15-/m1/s1.
What are the key properties of 4-[[5-bromo-4-[[(2R)-1-cyclohexyl-3-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide?
4-[[5-bromo-4-[[(2R)-1-cyclohexyl-3-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 484.42 g/mol, XLogP of 3.37, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-bromo-4-[[(2R)-1-cyclohexyl-3-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 58891126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).