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

C15H20BrN5O3S2 — CID 58891292

IUPAC4-[[5-bromo-4-[[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCSCC[C@@H](CO)Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)ncc1Br
InChIInChI=1S/C15H20BrN5O3S2/c1-25-7-6-11(9-22)19-14-13(16)8-18-15(21-14)20-10-2-4-12(5-3-10)26(17,23)24/h2-5,8,11,22H,6-7,9H2,1H3,(H2,17,23,24)(H2,18,19,20,21)/t11-/m0/s1
InChIKeyNLLQUEKHQAIVQU-NSHDSACASA-N
MW462.40 g/mol
LogP2.16
Rot. Bonds9

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

4-[[5-bromo-4-[[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 58891292) has the molecular formula C15H20BrN5O3S2 and a molecular weight of 462.40 g/mol. Its IUPAC name is 4-[[5-bromo-4-[[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[5-bromo-4-[[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID58891292
Molecular FormulaC15H20BrN5O3S2
Molecular Weight462.40 g/mol
Exact Mass461.02
IUPAC Name4-[[5-bromo-4-[[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCSCC[C@@H](CO)Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)ncc1Br
InChIInChI=1S/C15H20BrN5O3S2/c1-25-7-6-11(9-22)19-14-13(16)8-18-15(21-14)20-10-2-4-12(5-3-10)26(17,23)24/h2-5,8,11,22H,6-7,9H2,1H3,(H2,17,23,24)(H2,18,19,20,21)/t11-/m0/s1
InChIKeyNLLQUEKHQAIVQU-NSHDSACASA-N
XLogP2.16
TPSA130.23 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.40
LogP ≤ 52.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 4-[[5-bromo-4-[[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide with MolForge

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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-[(2-hydroxy-1-methoxyethyl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 58751557
4-[[5-bromo-4-[[(2R)-1-cyclohexyl-3-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 58891126
4-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonyl fluoride
CID 58891063
4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 71732381
2-[[5-bromo-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]-3-methylbutanoic acid
CID 68897781
[(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-[[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
CID 58890940
2-[[5-bromo-2-(4-methylsulfanylanilino)pyrimidin-4-yl]amino]propan-1-ol
CID 67156567
5-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 58891290
3-[[2-[4-(amino-ethylidene-oxo-λ6-sulfanyl)anilino]-5-bromopyrimidin-4-yl]amino]butan-2-ol
CID 91305721

Frequently Asked Questions

What is the IUPAC name of 4-[[5-bromo-4-[[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 4-[[5-bromo-4-[[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide (CID 58891292) is 4-[[5-bromo-4-[[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[5-bromo-4-[[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[5-bromo-4-[[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide is CSCC[C@@H](CO)Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)ncc1Br.
What is the InChIKey of 4-[[5-bromo-4-[[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is NLLQUEKHQAIVQU-NSHDSACASA-N. The full InChI is InChI=1S/C15H20BrN5O3S2/c1-25-7-6-11(9-22)19-14-13(16)8-18-15(21-14)20-10-2-4-12(5-3-10)26(17,23)24/h2-5,8,11,22H,6-7,9H2,1H3,(H2,17,23,24)(H2,18,19,20,21)/t11-/m0/s1.
What are the key properties of 4-[[5-bromo-4-[[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide?
4-[[5-bromo-4-[[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 462.40 g/mol, XLogP of 2.16, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-bromo-4-[[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 58891292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).