4-[[5-bromo-4-[(2-hydroxy-1-methoxyethyl)amino]pyrimidin-2-yl]amino]benzenesulfonamide

C13H16BrN5O4S — CID 58751557

IUPAC4-[[5-bromo-4-[(2-hydroxy-1-methoxyethyl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCOC(CO)Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)ncc1Br
InChIInChI=1S/C13H16BrN5O4S/c1-23-11(7-20)18-12-10(14)6-16-13(19-12)17-8-2-4-9(5-3-8)24(15,21)22/h2-6,11,20H,7H2,1H3,(H2,15,21,22)(H2,16,17,18,19)
InChIKeyJNYHSSMCEKBVMX-UHFFFAOYSA-N
MW418.27 g/mol
LogP1.01
Rot. Bonds7

About 4-[[5-bromo-4-[(2-hydroxy-1-methoxyethyl)amino]pyrimidin-2-yl]amino]benzenesulfonamide

4-[[5-bromo-4-[(2-hydroxy-1-methoxyethyl)amino]pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 58751557) has the molecular formula C13H16BrN5O4S and a molecular weight of 418.27 g/mol. Its IUPAC name is 4-[[5-bromo-4-[(2-hydroxy-1-methoxyethyl)amino]pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[5-bromo-4-[(2-hydroxy-1-methoxyethyl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID58751557
Molecular FormulaC13H16BrN5O4S
Molecular Weight418.27 g/mol
Exact Mass417.01
IUPAC Name4-[[5-bromo-4-[(2-hydroxy-1-methoxyethyl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCOC(CO)Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)ncc1Br
InChIInChI=1S/C13H16BrN5O4S/c1-23-11(7-20)18-12-10(14)6-16-13(19-12)17-8-2-4-9(5-3-8)24(15,21)22/h2-6,11,20H,7H2,1H3,(H2,15,21,22)(H2,16,17,18,19)
InChIKeyJNYHSSMCEKBVMX-UHFFFAOYSA-N
XLogP1.01
TPSA139.46 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.27
LogP ≤ 51.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide;hydrochloride
CID 131801086
4-[[5-bromo-4-[[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 58891292
2-[[5-bromo-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]-3-methylbutanoic acid
CID 68897781
4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 71732381
[(2R)-2-[[5-bromo-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]-3-methylbutyl] acetate
CID 58891111
2-[3-[[5-bromo-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]butan-2-ylamino]oxyacetic acid
CID 58996902
4-[[5-bromo-4-[[(2R)-1-cyclohexyl-3-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 58891126
(2R,3R)-3-[[2-[4-(amino-methylidene-oxo-λ6-sulfanyl)anilino]-5-bromopyrimidin-4-yl]amino]-4-methoxybutan-2-ol
CID 91114393
4-[[5-bromo-4-[(4-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 58890907
4-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonyl fluoride
CID 58891063
4-[[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
CID 58890940
5-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 58891290

Frequently Asked Questions

What is the IUPAC name of 4-[[5-bromo-4-[(2-hydroxy-1-methoxyethyl)amino]pyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 4-[[5-bromo-4-[(2-hydroxy-1-methoxyethyl)amino]pyrimidin-2-yl]amino]benzenesulfonamide (CID 58751557) is 4-[[5-bromo-4-[(2-hydroxy-1-methoxyethyl)amino]pyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[5-bromo-4-[(2-hydroxy-1-methoxyethyl)amino]pyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[5-bromo-4-[(2-hydroxy-1-methoxyethyl)amino]pyrimidin-2-yl]amino]benzenesulfonamide is COC(CO)Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)ncc1Br.
What is the InChIKey of 4-[[5-bromo-4-[(2-hydroxy-1-methoxyethyl)amino]pyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is JNYHSSMCEKBVMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN5O4S/c1-23-11(7-20)18-12-10(14)6-16-13(19-12)17-8-2-4-9(5-3-8)24(15,21)22/h2-6,11,20H,7H2,1H3,(H2,15,21,22)(H2,16,17,18,19).
What are the key properties of 4-[[5-bromo-4-[(2-hydroxy-1-methoxyethyl)amino]pyrimidin-2-yl]amino]benzenesulfonamide?
4-[[5-bromo-4-[(2-hydroxy-1-methoxyethyl)amino]pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 418.27 g/mol, XLogP of 1.01, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-bromo-4-[(2-hydroxy-1-methoxyethyl)amino]pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 58751557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).