N,N-dimethyl-3-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide

C21H24F3N7O4S2 — CID 59606237

IUPACN,N-dimethyl-3-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCN(c1ncccc1CNc1nc(Nc2cccc(S(=O)(=O)N(C)C)c2)ncc1C(F)(F)F)S(C)(=O)=O
InChIInChI=1S/C21H24F3N7O4S2/c1-30(2)37(34,35)16-9-5-8-15(11-16)28-20-27-13-17(21(22,23)24)18(29-20)26-12-14-7-6-10-25-19(14)31(3)36(4,32)33/h5-11,13H,12H2,1-4H3,(H2,26,27,28,29)
InChIKeyLSPGZNBVIURWHO-UHFFFAOYSA-N
MW559.60 g/mol
LogP2.89
Rot. Bonds9

About N,N-dimethyl-3-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide

N,N-dimethyl-3-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 59606237) has the molecular formula C21H24F3N7O4S2 and a molecular weight of 559.60 g/mol. Its IUPAC name is N,N-dimethyl-3-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound NameN,N-dimethyl-3-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID59606237
Molecular FormulaC21H24F3N7O4S2
Molecular Weight559.60 g/mol
Exact Mass559.13
IUPAC NameN,N-dimethyl-3-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCN(c1ncccc1CNc1nc(Nc2cccc(S(=O)(=O)N(C)C)c2)ncc1C(F)(F)F)S(C)(=O)=O
InChIInChI=1S/C21H24F3N7O4S2/c1-30(2)37(34,35)16-9-5-8-15(11-16)28-20-27-13-17(21(22,23)24)18(29-20)26-12-14-7-6-10-25-19(14)31(3)36(4,32)33/h5-11,13H,12H2,1-4H3,(H2,26,27,28,29)
InChIKeyLSPGZNBVIURWHO-UHFFFAOYSA-N
XLogP2.89
TPSA137.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.60
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of N,N-dimethyl-3-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide (CID 59606237) is N,N-dimethyl-3-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for N,N-dimethyl-3-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for N,N-dimethyl-3-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide is CN(c1ncccc1CNc1nc(Nc2cccc(S(=O)(=O)N(C)C)c2)ncc1C(F)(F)F)S(C)(=O)=O.
What is the InChIKey of N,N-dimethyl-3-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is LSPGZNBVIURWHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N7O4S2/c1-30(2)37(34,35)16-9-5-8-15(11-16)28-20-27-13-17(21(22,23)24)18(29-20)26-12-14-7-6-10-25-19(14)31(3)36(4,32)33/h5-11,13H,12H2,1-4H3,(H2,26,27,28,29).
What are the key properties of N,N-dimethyl-3-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide?
N,N-dimethyl-3-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 559.60 g/mol, XLogP of 2.89, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 59606237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).