4-[3-(dimethylamino)piperidin-1-yl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;1-ethyl-4-(trifluoromethyl)benzene

C26H31F4N5O2S — CID 167488278

IUPAC4-[3-(dimethylamino)piperidin-1-yl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;1-ethyl-4-(trifluoromethyl)benzene
SMILESCCc1ccc(C(F)(F)F)cc1.CN(C)C1CCCN(c2ccc(S(=O)(=O)Nc3ccncn3)c(F)c2)C1
InChIInChI=1S/C17H22FN5O2S.C9H9F3/c1-22(2)14-4-3-9-23(11-14)13-5-6-16(15(18)10-13)26(24,25)21-17-7-8-19-12-20-17;1-2-7-3-5-8(6-4-7)9(10,11)12/h5-8,10,12,14H,3-4,9,11H2,1-2H3,(H,19,20,21);3-6H,2H2,1H3
InChIKeyAYSKSUYNIDJWCH-UHFFFAOYSA-N
MW553.63 g/mol
LogP5.21
Rot. Bonds6

About 4-[3-(dimethylamino)piperidin-1-yl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;1-ethyl-4-(trifluoromethyl)benzene

4-[3-(dimethylamino)piperidin-1-yl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;1-ethyl-4-(trifluoromethyl)benzene (PubChem CID 167488278) has the molecular formula C26H31F4N5O2S and a molecular weight of 553.63 g/mol. Its IUPAC name is 4-[3-(dimethylamino)piperidin-1-yl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;1-ethyl-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name4-[3-(dimethylamino)piperidin-1-yl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;1-ethyl-4-(trifluoromethyl)benzene
PubChem CID167488278
Molecular FormulaC26H31F4N5O2S
Molecular Weight553.63 g/mol
Exact Mass553.21
IUPAC Name4-[3-(dimethylamino)piperidin-1-yl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;1-ethyl-4-(trifluoromethyl)benzene
SMILESCCc1ccc(C(F)(F)F)cc1.CN(C)C1CCCN(c2ccc(S(=O)(=O)Nc3ccncn3)c(F)c2)C1
InChIInChI=1S/C17H22FN5O2S.C9H9F3/c1-22(2)14-4-3-9-23(11-14)13-5-6-16(15(18)10-13)26(24,25)21-17-7-8-19-12-20-17;1-2-7-3-5-8(6-4-7)9(10,11)12/h5-8,10,12,14H,3-4,9,11H2,1-2H3,(H,19,20,21);3-6H,2H2,1H3
InChIKeyAYSKSUYNIDJWCH-UHFFFAOYSA-N
XLogP5.21
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.63
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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TG101209
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CID 5329825
Urea deriv. 20
CID 5329826
US10457654, Example 181
CID 134429674
(3R,4R)-1-(6-(3-(methylsulfonyl)phenyl)pyrimidin-4-yl)-4-(2,4,5-trifluorophenyl)piperidin-3-amine
CID 16058650
4-((4-(((1R,2R)-2-(dimethylamino)cyclopentyl)amino)-5-(trifluoromethyl)pyrimidin-2-yl)amino)-N-methylbenzenesulfonamide
CID 25920890
4-({4-[(2-Fluoro-5-methylphenyl)amino]pyrimidin-2-yl}amino)benzene-1-sulfonamide
CID 6539017
Arylsulfonylpiperazine, 17
CID 44237022
BRD4-Kinases-IN-3
CID 124081170
N-{5-[(2-{[3,5-difluoro-4-(1-methylpiperidin-4-yl)phenyl]amino}-5-methylpyrimidin-4-yl)amino]-2-fluorophenyl}-2-methylpropane-2-sulfonamide
CID 149370917
N-{2-fluoro-5-[(2-{[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]amino}-5-methylpyrimidin-4-yl)amino]phenyl}-2-methylpropane-2-sulfonamide
CID 149619121

Frequently Asked Questions

What is the IUPAC name of 4-[3-(dimethylamino)piperidin-1-yl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;1-ethyl-4-(trifluoromethyl)benzene?
The IUPAC name of 4-[3-(dimethylamino)piperidin-1-yl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;1-ethyl-4-(trifluoromethyl)benzene (CID 167488278) is 4-[3-(dimethylamino)piperidin-1-yl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;1-ethyl-4-(trifluoromethyl)benzene.
What is the SMILES notation for 4-[3-(dimethylamino)piperidin-1-yl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;1-ethyl-4-(trifluoromethyl)benzene?
The canonical SMILES for 4-[3-(dimethylamino)piperidin-1-yl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;1-ethyl-4-(trifluoromethyl)benzene is CCc1ccc(C(F)(F)F)cc1.CN(C)C1CCCN(c2ccc(S(=O)(=O)Nc3ccncn3)c(F)c2)C1.
What is the InChIKey of 4-[3-(dimethylamino)piperidin-1-yl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;1-ethyl-4-(trifluoromethyl)benzene?
The InChIKey is AYSKSUYNIDJWCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN5O2S.C9H9F3/c1-22(2)14-4-3-9-23(11-14)13-5-6-16(15(18)10-13)26(24,25)21-17-7-8-19-12-20-17;1-2-7-3-5-8(6-4-7)9(10,11)12/h5-8,10,12,14H,3-4,9,11H2,1-2H3,(H,19,20,21);3-6H,2H2,1H3.
What are the key properties of 4-[3-(dimethylamino)piperidin-1-yl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;1-ethyl-4-(trifluoromethyl)benzene?
4-[3-(dimethylamino)piperidin-1-yl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;1-ethyl-4-(trifluoromethyl)benzene has a molecular weight of 553.63 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(dimethylamino)piperidin-1-yl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;1-ethyl-4-(trifluoromethyl)benzene is sourced from PubChem (CID 167488278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).