3-[[6-[(3,5-dichloro-2-pyridinyl)amino]pyrimidin-4-yl]amino]-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide

C18H15Cl2F3N6O3S — CID 53330214

IUPAC3-[[6-[(3,5-dichloro-2-pyridinyl)amino]pyrimidin-4-yl]amino]-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(OCC(F)(F)F)c(Nc2cc(Nc3ncc(Cl)cc3Cl)ncn2)c1
InChIInChI=1S/C18H15Cl2F3N6O3S/c1-24-33(30,31)11-2-3-14(32-8-18(21,22)23)13(5-11)28-15-6-16(27-9-26-15)29-17-12(20)4-10(19)7-25-17/h2-7,9,24H,8H2,1H3,(H2,25,26,27,28,29)
InChIKeyYQVZJVGJJFUUKX-UHFFFAOYSA-N
MW523.32 g/mol
LogP4.51
Rot. Bonds8

About 3-[[6-[(3,5-dichloro-2-pyridinyl)amino]pyrimidin-4-yl]amino]-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide

3-[[6-[(3,5-dichloro-2-pyridinyl)amino]pyrimidin-4-yl]amino]-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide (PubChem CID 53330214) has the molecular formula C18H15Cl2F3N6O3S and a molecular weight of 523.32 g/mol. Its IUPAC name is 3-[[6-[(3,5-dichloro-2-pyridinyl)amino]pyrimidin-4-yl]amino]-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide.

Molecular Properties

Compound Name3-[[6-[(3,5-dichloro-2-pyridinyl)amino]pyrimidin-4-yl]amino]-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide
PubChem CID53330214
Molecular FormulaC18H15Cl2F3N6O3S
Molecular Weight523.32 g/mol
Exact Mass522.03
IUPAC Name3-[[6-[(3,5-dichloro-2-pyridinyl)amino]pyrimidin-4-yl]amino]-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(OCC(F)(F)F)c(Nc2cc(Nc3ncc(Cl)cc3Cl)ncn2)c1
InChIInChI=1S/C18H15Cl2F3N6O3S/c1-24-33(30,31)11-2-3-14(32-8-18(21,22)23)13(5-11)28-15-6-16(27-9-26-15)29-17-12(20)4-10(19)7-25-17/h2-7,9,24H,8H2,1H3,(H2,25,26,27,28,29)
InChIKeyYQVZJVGJJFUUKX-UHFFFAOYSA-N
XLogP4.51
TPSA118.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.32
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-[(3,5-dichloro-2-pyridinyl)amino]pyrimidin-4-yl]amino]-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide?
The IUPAC name of 3-[[6-[(3,5-dichloro-2-pyridinyl)amino]pyrimidin-4-yl]amino]-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide (CID 53330214) is 3-[[6-[(3,5-dichloro-2-pyridinyl)amino]pyrimidin-4-yl]amino]-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide.
What is the SMILES notation for 3-[[6-[(3,5-dichloro-2-pyridinyl)amino]pyrimidin-4-yl]amino]-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide?
The canonical SMILES for 3-[[6-[(3,5-dichloro-2-pyridinyl)amino]pyrimidin-4-yl]amino]-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide is CNS(=O)(=O)c1ccc(OCC(F)(F)F)c(Nc2cc(Nc3ncc(Cl)cc3Cl)ncn2)c1.
What is the InChIKey of 3-[[6-[(3,5-dichloro-2-pyridinyl)amino]pyrimidin-4-yl]amino]-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide?
The InChIKey is YQVZJVGJJFUUKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2F3N6O3S/c1-24-33(30,31)11-2-3-14(32-8-18(21,22)23)13(5-11)28-15-6-16(27-9-26-15)29-17-12(20)4-10(19)7-25-17/h2-7,9,24H,8H2,1H3,(H2,25,26,27,28,29).
What are the key properties of 3-[[6-[(3,5-dichloro-2-pyridinyl)amino]pyrimidin-4-yl]amino]-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide?
3-[[6-[(3,5-dichloro-2-pyridinyl)amino]pyrimidin-4-yl]amino]-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide has a molecular weight of 523.32 g/mol, XLogP of 4.51, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[(3,5-dichloro-2-pyridinyl)amino]pyrimidin-4-yl]amino]-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide is sourced from PubChem (CID 53330214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).