4-[[5-bromo-4-[(4-fluorophenyl)methylamino]pyrimidin-2-yl]amino]benzenesulfonamide

C17H15BrFN5O2S — CID 58890879

IUPAC4-[[5-bromo-4-[(4-fluorophenyl)methylamino]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Nc2ncc(Br)c(NCc3ccc(F)cc3)n2)cc1
InChIInChI=1S/C17H15BrFN5O2S/c18-15-10-22-17(23-13-5-7-14(8-6-13)27(20,25)26)24-16(15)21-9-11-1-3-12(19)4-2-11/h1-8,10H,9H2,(H2,20,25,26)(H2,21,22,23,24)
InChIKeyACZDAHXHLOAGRC-UHFFFAOYSA-N
MW452.31 g/mol
LogP3.38
Rot. Bonds6

About 4-[[5-bromo-4-[(4-fluorophenyl)methylamino]pyrimidin-2-yl]amino]benzenesulfonamide

4-[[5-bromo-4-[(4-fluorophenyl)methylamino]pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 58890879) has the molecular formula C17H15BrFN5O2S and a molecular weight of 452.31 g/mol. Its IUPAC name is 4-[[5-bromo-4-[(4-fluorophenyl)methylamino]pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[5-bromo-4-[(4-fluorophenyl)methylamino]pyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID58890879
Molecular FormulaC17H15BrFN5O2S
Molecular Weight452.31 g/mol
Exact Mass451.01
IUPAC Name4-[[5-bromo-4-[(4-fluorophenyl)methylamino]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Nc2ncc(Br)c(NCc3ccc(F)cc3)n2)cc1
InChIInChI=1S/C17H15BrFN5O2S/c18-15-10-22-17(23-13-5-7-14(8-6-13)27(20,25)26)24-16(15)21-9-11-1-3-12(19)4-2-11/h1-8,10H,9H2,(H2,20,25,26)(H2,21,22,23,24)
InChIKeyACZDAHXHLOAGRC-UHFFFAOYSA-N
XLogP3.38
TPSA110.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.31
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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
4-[[[5-bromo-2-[[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-5-yl]amino]pyrimidin-4-yl]amino]methyl]benzenesulfonamide
CID 10415252
4-[[5-fluoro-4-[4-[(methylsulfonylmethylsulfonylamino)methyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 87758167
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
N-[[4-[[5-fluoro-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methyl]thiophene-2-sulfonamide
CID 24743644
4-[2-[[2-(1,3-benzothiazol-6-ylamino)-5-bromopyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 10118088
4-[[5-bromo-4-[[(3S)-oxolan-3-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 58891201
4-[[5-bromo-4-[(2-hydroxy-1-methoxyethyl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 58751557
2-[[5-bromo-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]-3-methylbutanoic acid
CID 68897781
4-[[4-[4-[2-(ethylsulfonylamino)ethyl]anilino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
CID 24743683

Frequently Asked Questions

What is the IUPAC name of 4-[[5-bromo-4-[(4-fluorophenyl)methylamino]pyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 4-[[5-bromo-4-[(4-fluorophenyl)methylamino]pyrimidin-2-yl]amino]benzenesulfonamide (CID 58890879) is 4-[[5-bromo-4-[(4-fluorophenyl)methylamino]pyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[5-bromo-4-[(4-fluorophenyl)methylamino]pyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[5-bromo-4-[(4-fluorophenyl)methylamino]pyrimidin-2-yl]amino]benzenesulfonamide is NS(=O)(=O)c1ccc(Nc2ncc(Br)c(NCc3ccc(F)cc3)n2)cc1.
What is the InChIKey of 4-[[5-bromo-4-[(4-fluorophenyl)methylamino]pyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is ACZDAHXHLOAGRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrFN5O2S/c18-15-10-22-17(23-13-5-7-14(8-6-13)27(20,25)26)24-16(15)21-9-11-1-3-12(19)4-2-11/h1-8,10H,9H2,(H2,20,25,26)(H2,21,22,23,24).
What are the key properties of 4-[[5-bromo-4-[(4-fluorophenyl)methylamino]pyrimidin-2-yl]amino]benzenesulfonamide?
4-[[5-bromo-4-[(4-fluorophenyl)methylamino]pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 452.31 g/mol, XLogP of 3.38, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-bromo-4-[(4-fluorophenyl)methylamino]pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 58890879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).