4-bromo-N-[4-[(2-piperazin-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide;hydrochloride

C20H22BrClN6O2S — CID 162664739

IUPAC4-bromo-N-[4-[(2-piperazin-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide;hydrochloride
SMILESCl.O=S(=O)(Nc1ccc(Nc2ccnc(N3CCNCC3)n2)cc1)c1ccc(Br)cc1
InChIInChI=1S/C20H21BrN6O2S.ClH/c21-15-1-7-18(8-2-15)30(28,29)26-17-5-3-16(4-6-17)24-19-9-10-23-20(25-19)27-13-11-22-12-14-27;/h1-10,22,26H,11-14H2,(H,23,24,25);1H
InChIKeyGAEMPQNKYOKFIM-UHFFFAOYSA-N
MW525.86 g/mol
LogP3.61
Rot. Bonds6

About 4-bromo-N-[4-[(2-piperazin-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide;hydrochloride

4-bromo-N-[4-[(2-piperazin-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide;hydrochloride (PubChem CID 162664739) has the molecular formula C20H22BrClN6O2S and a molecular weight of 525.86 g/mol. Its IUPAC name is 4-bromo-N-[4-[(2-piperazin-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name4-bromo-N-[4-[(2-piperazin-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide;hydrochloride
PubChem CID162664739
Molecular FormulaC20H22BrClN6O2S
Molecular Weight525.86 g/mol
Exact Mass524.04
IUPAC Name4-bromo-N-[4-[(2-piperazin-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide;hydrochloride
SMILESCl.O=S(=O)(Nc1ccc(Nc2ccnc(N3CCNCC3)n2)cc1)c1ccc(Br)cc1
InChIInChI=1S/C20H21BrN6O2S.ClH/c21-15-1-7-18(8-2-15)30(28,29)26-17-5-3-16(4-6-17)24-19-9-10-23-20(25-19)27-13-11-22-12-14-27;/h1-10,22,26H,11-14H2,(H,23,24,25);1H
InChIKeyGAEMPQNKYOKFIM-UHFFFAOYSA-N
XLogP3.61
TPSA99.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.86
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-bromo-N-[4-[(2-piperazin-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide;hydrochloride with MolForge

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Related Compounds

TG101209
CID 16722832
6-Bromo-13-thia-2,4,8,12,19-pentaazatricyclo[12.3.1.1~3,7~]nonadeca-1(18),3(19),4,6,14,16-hexaene 13,13-dioxide
CID 9952008
2-Methyl-~{n}-[3-[[5-Methyl-2-[[4-(4-Methylpiperazin-1-Yl)phenyl]amino]pyrimidin-4-Yl]amino]phenyl]propane-2-Sulfonamide
CID 118889482
2-((5-chloro-2-((4-(methyl(1-methylpiperidin-4-yl)amino)phenyl)amino)pyrimidin-4-yl)amino)-N,N-dimethylbenzenesulfonamide
CID 66576947
3-({6-[(3-bromophenyl)amino]-4-pyrimidinyl}amino)-N-methylbenzenesulfonamide
CID 68304398
3-[[2-(4-Morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide
CID 134131331
4-bromo-N-{4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl}benzenesulfonamide
CID 1987138
US11643396, Example MA3-066
CID 129046573
2-(4-((4-bromophenyl)sulfonyl)piperazin-1-yl)-N-ethyl-6-methylpyrimidin-4-amine
CID 18566572
2-(5-bromo-2-(2,4-difluorophenylamino)pyrimidin-4-ylamino)-N-methylbenzenesulfonamide
CID 45482648
2-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide
CID 70685611
N-[2-[6-(methylamino)-2-pyridin-2-ylpyrimidin-4-yl]ethyl]benzenesulfonamide
CID 92610353

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[4-[(2-piperazin-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide;hydrochloride?
The IUPAC name of 4-bromo-N-[4-[(2-piperazin-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide;hydrochloride (CID 162664739) is 4-bromo-N-[4-[(2-piperazin-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide;hydrochloride.
What is the SMILES notation for 4-bromo-N-[4-[(2-piperazin-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide;hydrochloride?
The canonical SMILES for 4-bromo-N-[4-[(2-piperazin-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide;hydrochloride is Cl.O=S(=O)(Nc1ccc(Nc2ccnc(N3CCNCC3)n2)cc1)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[4-[(2-piperazin-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide;hydrochloride?
The InChIKey is GAEMPQNKYOKFIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN6O2S.ClH/c21-15-1-7-18(8-2-15)30(28,29)26-17-5-3-16(4-6-17)24-19-9-10-23-20(25-19)27-13-11-22-12-14-27;/h1-10,22,26H,11-14H2,(H,23,24,25);1H.
What are the key properties of 4-bromo-N-[4-[(2-piperazin-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide;hydrochloride?
4-bromo-N-[4-[(2-piperazin-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide;hydrochloride has a molecular weight of 525.86 g/mol, XLogP of 3.61, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[4-[(2-piperazin-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide;hydrochloride is sourced from PubChem (CID 162664739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).