N-[2-[[[2-anilino-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-6-methylphenyl]ethanesulfonamide

C21H22F3N5O2S — CID 90868413

IUPACN-[2-[[[2-anilino-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-6-methylphenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1c(C)cccc1CNc1nc(Nc2ccccc2)ncc1C(F)(F)F
InChIInChI=1S/C21H22F3N5O2S/c1-3-32(30,31)29-18-14(2)8-7-9-15(18)12-25-19-17(21(22,23)24)13-26-20(28-19)27-16-10-5-4-6-11-16/h4-11,13,29H,3,12H2,1-2H3,(H2,25,26,27,28)
InChIKeyGUBKTUNUEKKICZ-UHFFFAOYSA-N
MW465.50 g/mol
LogP4.92
Rot. Bonds8

About N-[2-[[[2-anilino-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-6-methylphenyl]ethanesulfonamide

N-[2-[[[2-anilino-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-6-methylphenyl]ethanesulfonamide (PubChem CID 90868413) has the molecular formula C21H22F3N5O2S and a molecular weight of 465.50 g/mol. Its IUPAC name is N-[2-[[[2-anilino-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-6-methylphenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[2-[[[2-anilino-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-6-methylphenyl]ethanesulfonamide
PubChem CID90868413
Molecular FormulaC21H22F3N5O2S
Molecular Weight465.50 g/mol
Exact Mass465.14
IUPAC NameN-[2-[[[2-anilino-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-6-methylphenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1c(C)cccc1CNc1nc(Nc2ccccc2)ncc1C(F)(F)F
InChIInChI=1S/C21H22F3N5O2S/c1-3-32(30,31)29-18-14(2)8-7-9-15(18)12-25-19-17(21(22,23)24)13-26-20(28-19)27-16-10-5-4-6-11-16/h4-11,13,29H,3,12H2,1-2H3,(H2,25,26,27,28)
InChIKeyGUBKTUNUEKKICZ-UHFFFAOYSA-N
XLogP4.92
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.50
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-[[[2-anilino-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-methyl-4-pyridinyl]ethanesulfonamide
CID 91418047
N-[3-[[[2-anilino-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]ethanesulfonamide
CID 91090473
4-[[4-[[2-(ethylsulfonylamino)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid
CID 123946120
N-[3-[[[2-(4-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide
CID 123417886
N-[3-[[[2-(4-acetylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide
CID 91409822
N-[3-[[[2-[3-(methanesulfonamidomethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide
CID 91513028
4-[[4-[[3-(ethylsulfonylamino)phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 67099519
N-[3-[[[2-[(2-methoxy-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide
CID 90819017
N-[3-[[[2-[(6-methylsulfonyl-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]ethanesulfonamide
CID 90807311
2-[[4-[[2-(ethylsulfonylamino)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 123719069
4-[[4-[[2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 164838198
N-[3-[[[2-[4-(piperidine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide
CID 90697814

Frequently Asked Questions

What is the IUPAC name of N-[2-[[[2-anilino-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-6-methylphenyl]ethanesulfonamide?
The IUPAC name of N-[2-[[[2-anilino-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-6-methylphenyl]ethanesulfonamide (CID 90868413) is N-[2-[[[2-anilino-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-6-methylphenyl]ethanesulfonamide.
What is the SMILES notation for N-[2-[[[2-anilino-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-6-methylphenyl]ethanesulfonamide?
The canonical SMILES for N-[2-[[[2-anilino-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-6-methylphenyl]ethanesulfonamide is CCS(=O)(=O)Nc1c(C)cccc1CNc1nc(Nc2ccccc2)ncc1C(F)(F)F.
What is the InChIKey of N-[2-[[[2-anilino-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-6-methylphenyl]ethanesulfonamide?
The InChIKey is GUBKTUNUEKKICZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O2S/c1-3-32(30,31)29-18-14(2)8-7-9-15(18)12-25-19-17(21(22,23)24)13-26-20(28-19)27-16-10-5-4-6-11-16/h4-11,13,29H,3,12H2,1-2H3,(H2,25,26,27,28).
What are the key properties of N-[2-[[[2-anilino-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-6-methylphenyl]ethanesulfonamide?
N-[2-[[[2-anilino-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-6-methylphenyl]ethanesulfonamide has a molecular weight of 465.50 g/mol, XLogP of 4.92, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[[2-anilino-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-6-methylphenyl]ethanesulfonamide is sourced from PubChem (CID 90868413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).