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

C18H18BrN5O3S — CID 58890907

IUPAC4-[[5-bromo-4-[(4-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCOc1ccc(CNc2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc2Br)cc1
InChIInChI=1S/C18H18BrN5O3S/c1-27-14-6-2-12(3-7-14)10-21-17-16(19)11-22-18(24-17)23-13-4-8-15(9-5-13)28(20,25)26/h2-9,11H,10H2,1H3,(H2,20,25,26)(H2,21,22,23,24)
InChIKeyYZNKBOPXCBPXQL-UHFFFAOYSA-N
MW464.35 g/mol
LogP3.25
Rot. Bonds7

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

4-[[5-bromo-4-[(4-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 58890907) has the molecular formula C18H18BrN5O3S and a molecular weight of 464.35 g/mol. Its IUPAC name is 4-[[5-bromo-4-[(4-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[5-bromo-4-[(4-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID58890907
Molecular FormulaC18H18BrN5O3S
Molecular Weight464.35 g/mol
Exact Mass463.03
IUPAC Name4-[[5-bromo-4-[(4-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCOc1ccc(CNc2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc2Br)cc1
InChIInChI=1S/C18H18BrN5O3S/c1-27-14-6-2-12(3-7-14)10-21-17-16(19)11-22-18(24-17)23-13-4-8-15(9-5-13)28(20,25)26/h2-9,11H,10H2,1H3,(H2,20,25,26)(H2,21,22,23,24)
InChIKeyYZNKBOPXCBPXQL-UHFFFAOYSA-N
XLogP3.25
TPSA119.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.35
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[5-bromo-4-[(4-fluorophenyl)methylamino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 58890879
4-[2-[[5-bromo-2-(4-methylsulfonylanilino)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 142898984
4-[[5-bromo-4-[(2-hydroxy-1-methoxyethyl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 58751557
2-[3-[[5-bromo-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]butan-2-ylamino]oxyacetic acid
CID 58996902
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-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
4-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 11667571
N-[2-[[5-bromo-2-[4-[[(4-methoxyphenyl)sulfonylamino]-methylidene-λ4-sulfanyl]anilino]pyrimidin-4-yl]amino]ethyl]acetamide
CID 91610973
4-N-[(4-methoxyphenyl)methyl]benzene-1,4-disulfonamide
CID 26527057
2-[[5-bromo-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]-3-methylbutanoic acid
CID 68897781
4-[2-[[2-(1,3-benzothiazol-6-ylamino)-5-bromopyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 10118088

Frequently Asked Questions

What is the IUPAC name of 4-[[5-bromo-4-[(4-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 4-[[5-bromo-4-[(4-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]benzenesulfonamide (CID 58890907) is 4-[[5-bromo-4-[(4-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[5-bromo-4-[(4-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[5-bromo-4-[(4-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]benzenesulfonamide is COc1ccc(CNc2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc2Br)cc1.
What is the InChIKey of 4-[[5-bromo-4-[(4-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is YZNKBOPXCBPXQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN5O3S/c1-27-14-6-2-12(3-7-14)10-21-17-16(19)11-22-18(24-17)23-13-4-8-15(9-5-13)28(20,25)26/h2-9,11H,10H2,1H3,(H2,20,25,26)(H2,21,22,23,24).
What are the key properties of 4-[[5-bromo-4-[(4-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]benzenesulfonamide?
4-[[5-bromo-4-[(4-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 464.35 g/mol, XLogP of 3.25, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-bromo-4-[(4-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 58890907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).