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

C20H30BrN5O3S — CID 58890928

IUPAC3-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-heptylbenzenesulfonamide
SMILESCCCCCCCNS(=O)(=O)c1cccc(Nc2ncc(Br)c(N[C@H](C)CO)n2)c1
InChIInChI=1S/C20H30BrN5O3S/c1-3-4-5-6-7-11-23-30(28,29)17-10-8-9-16(12-17)25-20-22-13-18(21)19(26-20)24-15(2)14-27/h8-10,12-13,15,23,27H,3-7,11,14H2,1-2H3,(H2,22,24,25,26)/t15-/m1/s1
InChIKeyYOWIJHBTLILVTD-OAHLLOKOSA-N
MW500.46 g/mol
LogP4.02
Rot. Bonds13

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

3-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-heptylbenzenesulfonamide (PubChem CID 58890928) has the molecular formula C20H30BrN5O3S and a molecular weight of 500.46 g/mol. Its IUPAC name is 3-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-heptylbenzenesulfonamide.

Molecular Properties

Compound Name3-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-heptylbenzenesulfonamide
PubChem CID58890928
Molecular FormulaC20H30BrN5O3S
Molecular Weight500.46 g/mol
Exact Mass499.13
IUPAC Name3-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-heptylbenzenesulfonamide
SMILESCCCCCCCNS(=O)(=O)c1cccc(Nc2ncc(Br)c(N[C@H](C)CO)n2)c1
InChIInChI=1S/C20H30BrN5O3S/c1-3-4-5-6-7-11-23-30(28,29)17-10-8-9-16(12-17)25-20-22-13-18(21)19(26-20)24-15(2)14-27/h8-10,12-13,15,23,27H,3-7,11,14H2,1-2H3,(H2,22,24,25,26)/t15-/m1/s1
InChIKeyYOWIJHBTLILVTD-OAHLLOKOSA-N
XLogP4.02
TPSA116.24 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.46
LogP ≤ 54.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-heptylbenzenesulfonamide?
The IUPAC name of 3-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-heptylbenzenesulfonamide (CID 58890928) is 3-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-heptylbenzenesulfonamide.
What is the SMILES notation for 3-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-heptylbenzenesulfonamide?
The canonical SMILES for 3-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-heptylbenzenesulfonamide is CCCCCCCNS(=O)(=O)c1cccc(Nc2ncc(Br)c(N[C@H](C)CO)n2)c1.
What is the InChIKey of 3-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-heptylbenzenesulfonamide?
The InChIKey is YOWIJHBTLILVTD-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H30BrN5O3S/c1-3-4-5-6-7-11-23-30(28,29)17-10-8-9-16(12-17)25-20-22-13-18(21)19(26-20)24-15(2)14-27/h8-10,12-13,15,23,27H,3-7,11,14H2,1-2H3,(H2,22,24,25,26)/t15-/m1/s1.
What are the key properties of 3-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-heptylbenzenesulfonamide?
3-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-heptylbenzenesulfonamide has a molecular weight of 500.46 g/mol, XLogP of 4.02, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-heptylbenzenesulfonamide is sourced from PubChem (CID 58890928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).