2-[[2-(piperidin-3-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzenesulfonamide

C16H19F3N6O2S — CID 171102573

IUPAC2-[[2-(piperidin-3-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccccc1Nc1nc(NC2CCCNC2)ncc1C(F)(F)F
InChIInChI=1S/C16H19F3N6O2S/c17-16(18,19)11-9-22-15(23-10-4-3-7-21-8-10)25-14(11)24-12-5-1-2-6-13(12)28(20,26)27/h1-2,5-6,9-10,21H,3-4,7-8H2,(H2,20,26,27)(H2,22,23,24,25)
InChIKeyGNBIYLQWYUMQFX-UHFFFAOYSA-N
MW416.43 g/mol
LogP2.05
Rot. Bonds5

About 2-[[2-(piperidin-3-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzenesulfonamide

2-[[2-(piperidin-3-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzenesulfonamide (PubChem CID 171102573) has the molecular formula C16H19F3N6O2S and a molecular weight of 416.43 g/mol. Its IUPAC name is 2-[[2-(piperidin-3-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name2-[[2-(piperidin-3-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzenesulfonamide
PubChem CID171102573
Molecular FormulaC16H19F3N6O2S
Molecular Weight416.43 g/mol
Exact Mass416.12
IUPAC Name2-[[2-(piperidin-3-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccccc1Nc1nc(NC2CCCNC2)ncc1C(F)(F)F
InChIInChI=1S/C16H19F3N6O2S/c17-16(18,19)11-9-22-15(23-10-4-3-7-21-8-10)25-14(11)24-12-5-1-2-6-13(12)28(20,26)27/h1-2,5-6,9-10,21H,3-4,7-8H2,(H2,20,26,27)(H2,22,23,24,25)
InChIKeyGNBIYLQWYUMQFX-UHFFFAOYSA-N
XLogP2.05
TPSA122.03 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 52.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-[[2-(piperidin-3-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzenesulfonamide with MolForge

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Related Compounds

4-N-naphthalen-2-yl-2-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 175858875
4-N-(6-phenyl-2-pyridinyl)-2-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 175858828
4-N-(1,3-benzothiazol-2-yl)-2-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 175858793
4-N-(3-dimethylphosphorylphenyl)-2-N-piperidin-3-yl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 171102683
2-[[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]quinoline-3-carbonitrile
CID 175858862
N,N-dimethyl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-7-sulfonamide
CID 162667554
N-[2-[[2-[acetyl(piperidin-3-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 90333769
3-[[4-[2-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxamide
CID 90330684
N-[(3R)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 168827322
N-[(3S)-piperidin-3-yl]-4-(1H-pyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine
CID 171102501
4-(6-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 170710859
N,N-dimethyl-2-(piperidin-3-ylamino)benzenesulfonamide
CID 55203561

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(piperidin-3-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzenesulfonamide?
The IUPAC name of 2-[[2-(piperidin-3-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzenesulfonamide (CID 171102573) is 2-[[2-(piperidin-3-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzenesulfonamide.
What is the SMILES notation for 2-[[2-(piperidin-3-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzenesulfonamide?
The canonical SMILES for 2-[[2-(piperidin-3-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzenesulfonamide is NS(=O)(=O)c1ccccc1Nc1nc(NC2CCCNC2)ncc1C(F)(F)F.
What is the InChIKey of 2-[[2-(piperidin-3-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzenesulfonamide?
The InChIKey is GNBIYLQWYUMQFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N6O2S/c17-16(18,19)11-9-22-15(23-10-4-3-7-21-8-10)25-14(11)24-12-5-1-2-6-13(12)28(20,26)27/h1-2,5-6,9-10,21H,3-4,7-8H2,(H2,20,26,27)(H2,22,23,24,25).
What are the key properties of 2-[[2-(piperidin-3-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzenesulfonamide?
2-[[2-(piperidin-3-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzenesulfonamide has a molecular weight of 416.43 g/mol, XLogP of 2.05, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(piperidin-3-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzenesulfonamide is sourced from PubChem (CID 171102573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).