N-[3-[[[2-[(6-methylsulfonyl-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]ethanesulfonamide

C20H21F3N6O4S2 — CID 90807311

IUPACN-[3-[[[2-[(6-methylsulfonyl-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1cccc(CNc2nc(Nc3ccc(S(C)(=O)=O)nc3)ncc2C(F)(F)F)c1
InChIInChI=1S/C20H21F3N6O4S2/c1-3-35(32,33)29-14-6-4-5-13(9-14)10-25-18-16(20(21,22)23)12-26-19(28-18)27-15-7-8-17(24-11-15)34(2,30)31/h4-9,11-12,29H,3,10H2,1-2H3,(H2,25,26,27,28)
InChIKeyFVBRCKBZOHGUSE-UHFFFAOYSA-N
MW530.55 g/mol
LogP3.41
Rot. Bonds9

About N-[3-[[[2-[(6-methylsulfonyl-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]ethanesulfonamide

N-[3-[[[2-[(6-methylsulfonyl-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]ethanesulfonamide (PubChem CID 90807311) has the molecular formula C20H21F3N6O4S2 and a molecular weight of 530.55 g/mol. Its IUPAC name is N-[3-[[[2-[(6-methylsulfonyl-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[3-[[[2-[(6-methylsulfonyl-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]ethanesulfonamide
PubChem CID90807311
Molecular FormulaC20H21F3N6O4S2
Molecular Weight530.55 g/mol
Exact Mass530.10
IUPAC NameN-[3-[[[2-[(6-methylsulfonyl-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1cccc(CNc2nc(Nc3ccc(S(C)(=O)=O)nc3)ncc2C(F)(F)F)c1
InChIInChI=1S/C20H21F3N6O4S2/c1-3-35(32,33)29-14-6-4-5-13(9-14)10-25-18-16(20(21,22)23)12-26-19(28-18)27-15-7-8-17(24-11-15)34(2,30)31/h4-9,11-12,29H,3,10H2,1-2H3,(H2,25,26,27,28)
InChIKeyFVBRCKBZOHGUSE-UHFFFAOYSA-N
XLogP3.41
TPSA143.04 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.55
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

4-[[4-[[3-(ethylsulfonylamino)phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 67099519
N-[3-[[[2-[3-(methanesulfonamidomethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]ethanesulfonamide
CID 91513028
tert-butyl 3-[2-[2-[2-[2-[4-[[4-[[3-(ethylsulfonylamino)phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 146309727
2-N-[4-(2-methylsulfonylethyl)phenyl]-4-N-[(3-methylsulfonylphenyl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 59606301
4-N-[(3-methylsulfonylphenyl)methyl]-2-N-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 59606312
N-[3-[[[2-anilino-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]ethanesulfonamide
CID 91090473
4-[[4-[[4-(ethylsulfonylamino)-2-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 67099544
N-[5-[[[2-anilino-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-methyl-4-pyridinyl]ethanesulfonamide
CID 91418047
N-[2-[[[2-anilino-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-6-methylphenyl]ethanesulfonamide
CID 90868413
4-N-[(3-methylsulfonylphenyl)methyl]-2-N-naphthalen-1-yl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 59606319
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]benzoic acid
CID 123946120

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[2-[(6-methylsulfonyl-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]ethanesulfonamide?
The IUPAC name of N-[3-[[[2-[(6-methylsulfonyl-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]ethanesulfonamide (CID 90807311) is N-[3-[[[2-[(6-methylsulfonyl-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]ethanesulfonamide.
What is the SMILES notation for N-[3-[[[2-[(6-methylsulfonyl-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]ethanesulfonamide?
The canonical SMILES for N-[3-[[[2-[(6-methylsulfonyl-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1cccc(CNc2nc(Nc3ccc(S(C)(=O)=O)nc3)ncc2C(F)(F)F)c1.
What is the InChIKey of N-[3-[[[2-[(6-methylsulfonyl-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]ethanesulfonamide?
The InChIKey is FVBRCKBZOHGUSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N6O4S2/c1-3-35(32,33)29-14-6-4-5-13(9-14)10-25-18-16(20(21,22)23)12-26-19(28-18)27-15-7-8-17(24-11-15)34(2,30)31/h4-9,11-12,29H,3,10H2,1-2H3,(H2,25,26,27,28).
What are the key properties of N-[3-[[[2-[(6-methylsulfonyl-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]ethanesulfonamide?
N-[3-[[[2-[(6-methylsulfonyl-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]ethanesulfonamide has a molecular weight of 530.55 g/mol, XLogP of 3.41, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[2-[(6-methylsulfonyl-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]ethanesulfonamide is sourced from PubChem (CID 90807311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).