4-[[5-bromo-4-[[(3S)-oxolan-3-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide

C14H16BrN5O3S — CID 58891201

IUPAC4-[[5-bromo-4-[[(3S)-oxolan-3-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Nc2ncc(Br)c(N[C@H]3CCOC3)n2)cc1
InChIInChI=1S/C14H16BrN5O3S/c15-12-7-17-14(20-13(12)18-10-5-6-23-8-10)19-9-1-3-11(4-2-9)24(16,21)22/h1-4,7,10H,5-6,8H2,(H2,16,21,22)(H2,17,18,19,20)/t10-/m0/s1
InChIKeyBVQPZAIXEHOTTK-JTQLQIEISA-N
MW414.29 g/mol
LogP1.83
Rot. Bonds5

About 4-[[5-bromo-4-[[(3S)-oxolan-3-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide

4-[[5-bromo-4-[[(3S)-oxolan-3-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 58891201) has the molecular formula C14H16BrN5O3S and a molecular weight of 414.29 g/mol. Its IUPAC name is 4-[[5-bromo-4-[[(3S)-oxolan-3-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[5-bromo-4-[[(3S)-oxolan-3-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID58891201
Molecular FormulaC14H16BrN5O3S
Molecular Weight414.29 g/mol
Exact Mass413.02
IUPAC Name4-[[5-bromo-4-[[(3S)-oxolan-3-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Nc2ncc(Br)c(N[C@H]3CCOC3)n2)cc1
InChIInChI=1S/C14H16BrN5O3S/c15-12-7-17-14(20-13(12)18-10-5-6-23-8-10)19-9-1-3-11(4-2-9)24(16,21)22/h1-4,7,10H,5-6,8H2,(H2,16,21,22)(H2,17,18,19,20)/t10-/m0/s1
InChIKeyBVQPZAIXEHOTTK-JTQLQIEISA-N
XLogP1.83
TPSA119.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.29
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[[5-bromo-4-[[(3S)-oxolan-3-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide with MolForge

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Related Compounds

5-bromo-2-N-(3-chloro-4-fluorophenyl)-4-N-[(3S)-oxolan-3-yl]pyrimidine-2,4-diamine
CID 59354541
4-[[4-(cyclohexylamino)-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
CID 142188527
4-[[5-bromo-4-[(4-fluorophenyl)methylamino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 58890879
4-[[5-bromo-4-[[(2R)-1-cyclohexyl-3-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 58891126
4-[[4-[(3S,4R)-3-hydroxyoxan-4-yl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 167090330
4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide;hydrochloride
CID 131801086
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
4-[[5-bromo-4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 58751569
4-[(7-bromo-8-hydroxyquinazolin-2-yl)amino]benzenesulfonamide
CID 67102003
4-[[5-bromo-4-[(4-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 58890907
4-[2-[[5-bromo-2-(4-methylsulfonylanilino)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 142898984

Frequently Asked Questions

What is the IUPAC name of 4-[[5-bromo-4-[[(3S)-oxolan-3-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 4-[[5-bromo-4-[[(3S)-oxolan-3-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide (CID 58891201) is 4-[[5-bromo-4-[[(3S)-oxolan-3-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[5-bromo-4-[[(3S)-oxolan-3-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[5-bromo-4-[[(3S)-oxolan-3-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide is NS(=O)(=O)c1ccc(Nc2ncc(Br)c(N[C@H]3CCOC3)n2)cc1.
What is the InChIKey of 4-[[5-bromo-4-[[(3S)-oxolan-3-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is BVQPZAIXEHOTTK-JTQLQIEISA-N. The full InChI is InChI=1S/C14H16BrN5O3S/c15-12-7-17-14(20-13(12)18-10-5-6-23-8-10)19-9-1-3-11(4-2-9)24(16,21)22/h1-4,7,10H,5-6,8H2,(H2,16,21,22)(H2,17,18,19,20)/t10-/m0/s1.
What are the key properties of 4-[[5-bromo-4-[[(3S)-oxolan-3-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide?
4-[[5-bromo-4-[[(3S)-oxolan-3-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 414.29 g/mol, XLogP of 1.83, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-bromo-4-[[(3S)-oxolan-3-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 58891201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).