N-[3-[[[2-(4-acetylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide

C21H21F3N6O3S — CID 91409822

IUPACN-[3-[[[2-(4-acetylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ncccc1CNc1nc(Nc2ccc(C(C)=O)cc2)ncc1C(F)(F)F
InChIInChI=1S/C21H21F3N6O3S/c1-3-34(32,33)30-18-15(5-4-10-25-18)11-26-19-17(21(22,23)24)12-27-20(29-19)28-16-8-6-14(7-9-16)13(2)31/h4-10,12H,3,11H2,1-2H3,(H,25,30)(H2,26,27,28,29)
InChIKeyKALMVRAITZIBEJ-UHFFFAOYSA-N
MW494.50 g/mol
LogP4.21
Rot. Bonds9

About N-[3-[[[2-(4-acetylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide

N-[3-[[[2-(4-acetylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide (PubChem CID 91409822) has the molecular formula C21H21F3N6O3S and a molecular weight of 494.50 g/mol. Its IUPAC name is N-[3-[[[2-(4-acetylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[3-[[[2-(4-acetylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide
PubChem CID91409822
Molecular FormulaC21H21F3N6O3S
Molecular Weight494.50 g/mol
Exact Mass494.13
IUPAC NameN-[3-[[[2-(4-acetylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ncccc1CNc1nc(Nc2ccc(C(C)=O)cc2)ncc1C(F)(F)F
InChIInChI=1S/C21H21F3N6O3S/c1-3-34(32,33)30-18-15(5-4-10-25-18)11-26-19-17(21(22,23)24)12-27-20(29-19)28-16-8-6-14(7-9-16)13(2)31/h4-10,12H,3,11H2,1-2H3,(H,25,30)(H2,26,27,28,29)
InChIKeyKALMVRAITZIBEJ-UHFFFAOYSA-N
XLogP4.21
TPSA125.97 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.50
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

4-[[4-[[2-(ethylsulfonylamino)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid
CID 123946120
N-[3-[[[2-[4-(piperidine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide
CID 90697814
N-[3-[[[2-(4-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide
CID 123417886
4-[[4-[[2-(ethylsulfonylamino)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 67100254
N-[3-[[[2-[(2-methoxy-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide
CID 90819017
2-[[4-[[2-(ethylsulfonylamino)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 123719069
N-[3-[[[2-[3-(methanesulfonamidomethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide
CID 91513028
N-[3-[[[2-anilino-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]ethanesulfonamide
CID 91090473
4-[[4-[[3-(ethylsulfonylamino)phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 67099519
4-[[4-[[4-(ethylsulfonylamino)-2-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 67099544
4-[4-[[2-(ethylsulfonylamino)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]oxybenzamide
CID 67099993
N-[2-[[[2-anilino-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-6-methylphenyl]ethanesulfonamide
CID 90868413

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[2-(4-acetylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide?
The IUPAC name of N-[3-[[[2-(4-acetylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide (CID 91409822) is N-[3-[[[2-(4-acetylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide.
What is the SMILES notation for N-[3-[[[2-(4-acetylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide?
The canonical SMILES for N-[3-[[[2-(4-acetylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide is CCS(=O)(=O)Nc1ncccc1CNc1nc(Nc2ccc(C(C)=O)cc2)ncc1C(F)(F)F.
What is the InChIKey of N-[3-[[[2-(4-acetylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide?
The InChIKey is KALMVRAITZIBEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N6O3S/c1-3-34(32,33)30-18-15(5-4-10-25-18)11-26-19-17(21(22,23)24)12-27-20(29-19)28-16-8-6-14(7-9-16)13(2)31/h4-10,12H,3,11H2,1-2H3,(H,25,30)(H2,26,27,28,29).
What are the key properties of N-[3-[[[2-(4-acetylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide?
N-[3-[[[2-(4-acetylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide has a molecular weight of 494.50 g/mol, XLogP of 4.21, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[2-(4-acetylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide is sourced from PubChem (CID 91409822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).