4-[2-[[2-(1,3-benzothiazol-6-ylamino)-5-bromopyrimidin-4-yl]amino]ethyl]benzenesulfonamide

C19H17BrN6O2S2 — CID 10118088

IUPAC4-[2-[[2-(1,3-benzothiazol-6-ylamino)-5-bromopyrimidin-4-yl]amino]ethyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CCNc2nc(Nc3ccc4ncsc4c3)ncc2Br)cc1
InChIInChI=1S/C19H17BrN6O2S2/c20-15-10-23-19(25-13-3-6-16-17(9-13)29-11-24-16)26-18(15)22-8-7-12-1-4-14(5-2-12)30(21,27)28/h1-6,9-11H,7-8H2,(H2,21,27,28)(H2,22,23,25,26)
InChIKeyZOEKWETVPGWEAS-UHFFFAOYSA-N
MW505.42 g/mol
LogP3.89
Rot. Bonds7

About 4-[2-[[2-(1,3-benzothiazol-6-ylamino)-5-bromopyrimidin-4-yl]amino]ethyl]benzenesulfonamide

4-[2-[[2-(1,3-benzothiazol-6-ylamino)-5-bromopyrimidin-4-yl]amino]ethyl]benzenesulfonamide (PubChem CID 10118088) has the molecular formula C19H17BrN6O2S2 and a molecular weight of 505.42 g/mol. Its IUPAC name is 4-[2-[[2-(1,3-benzothiazol-6-ylamino)-5-bromopyrimidin-4-yl]amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[[2-(1,3-benzothiazol-6-ylamino)-5-bromopyrimidin-4-yl]amino]ethyl]benzenesulfonamide
PubChem CID10118088
Molecular FormulaC19H17BrN6O2S2
Molecular Weight505.42 g/mol
Exact Mass504.00
IUPAC Name4-[2-[[2-(1,3-benzothiazol-6-ylamino)-5-bromopyrimidin-4-yl]amino]ethyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CCNc2nc(Nc3ccc4ncsc4c3)ncc2Br)cc1
InChIInChI=1S/C19H17BrN6O2S2/c20-15-10-23-19(25-13-3-6-16-17(9-13)29-11-24-16)26-18(15)22-8-7-12-1-4-14(5-2-12)30(21,27)28/h1-6,9-11H,7-8H2,(H2,21,27,28)(H2,22,23,25,26)
InChIKeyZOEKWETVPGWEAS-UHFFFAOYSA-N
XLogP3.89
TPSA122.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.42
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[2-[[2-(1,3-benzothiazol-6-ylamino)-5-bromopyrimidin-4-yl]amino]ethyl]benzenesulfonamide with MolForge

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Related Compounds

4-[2-[[5-bromo-2-(4-methylsulfonylanilino)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 142898984
4-[2-[(5-bromo-2-chloropyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 106194577
4-[[5-bromo-4-[(4-fluorophenyl)methylamino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 58890879
4-[[5-bromo-4-[(4-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 58890907
N-[2-(4-methoxyphenyl)ethyl]-1,3-benzothiazol-6-amine
CID 103731094
4-[2-[(3-bromo-5-chloro-2-pyridinyl)amino]ethyl]benzenesulfonamide
CID 114835817
4-[[4-[4-[2-(ethylsulfonylamino)ethyl]anilino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
CID 24743683
3-[[5-fluoro-4-[2-(4-pyridin-4-ylphenyl)ethylamino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 68870207
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-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide;hydrochloride
CID 131801086
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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-(1,3-benzothiazol-6-ylamino)-5-bromopyrimidin-4-yl]amino]ethyl]benzenesulfonamide?
The IUPAC name of 4-[2-[[2-(1,3-benzothiazol-6-ylamino)-5-bromopyrimidin-4-yl]amino]ethyl]benzenesulfonamide (CID 10118088) is 4-[2-[[2-(1,3-benzothiazol-6-ylamino)-5-bromopyrimidin-4-yl]amino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[[2-(1,3-benzothiazol-6-ylamino)-5-bromopyrimidin-4-yl]amino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-[2-[[2-(1,3-benzothiazol-6-ylamino)-5-bromopyrimidin-4-yl]amino]ethyl]benzenesulfonamide is NS(=O)(=O)c1ccc(CCNc2nc(Nc3ccc4ncsc4c3)ncc2Br)cc1.
What is the InChIKey of 4-[2-[[2-(1,3-benzothiazol-6-ylamino)-5-bromopyrimidin-4-yl]amino]ethyl]benzenesulfonamide?
The InChIKey is ZOEKWETVPGWEAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN6O2S2/c20-15-10-23-19(25-13-3-6-16-17(9-13)29-11-24-16)26-18(15)22-8-7-12-1-4-14(5-2-12)30(21,27)28/h1-6,9-11H,7-8H2,(H2,21,27,28)(H2,22,23,25,26).
What are the key properties of 4-[2-[[2-(1,3-benzothiazol-6-ylamino)-5-bromopyrimidin-4-yl]amino]ethyl]benzenesulfonamide?
4-[2-[[2-(1,3-benzothiazol-6-ylamino)-5-bromopyrimidin-4-yl]amino]ethyl]benzenesulfonamide has a molecular weight of 505.42 g/mol, XLogP of 3.89, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-(1,3-benzothiazol-6-ylamino)-5-bromopyrimidin-4-yl]amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 10118088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).