N-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-4-(2,2,2-trifluoroethoxy)benzenesulfonamide

C15H14F3N5O3S — CID 67996131

IUPACN-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-4-(2,2,2-trifluoroethoxy)benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(OCC(F)(F)F)c(Nc2ncnc3[nH]ccc23)c1
InChIInChI=1S/C15H14F3N5O3S/c1-19-27(24,25)9-2-3-12(26-7-15(16,17)18)11(6-9)23-14-10-4-5-20-13(10)21-8-22-14/h2-6,8,19H,7H2,1H3,(H2,20,21,22,23)
InChIKeyFTOVZBXUAWUJQH-UHFFFAOYSA-N
MW401.37 g/mol
LogP2.55
Rot. Bonds6

About N-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-4-(2,2,2-trifluoroethoxy)benzenesulfonamide

N-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-4-(2,2,2-trifluoroethoxy)benzenesulfonamide (PubChem CID 67996131) has the molecular formula C15H14F3N5O3S and a molecular weight of 401.37 g/mol. Its IUPAC name is N-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-4-(2,2,2-trifluoroethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-4-(2,2,2-trifluoroethoxy)benzenesulfonamide
PubChem CID67996131
Molecular FormulaC15H14F3N5O3S
Molecular Weight401.37 g/mol
Exact Mass401.08
IUPAC NameN-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-4-(2,2,2-trifluoroethoxy)benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(OCC(F)(F)F)c(Nc2ncnc3[nH]ccc23)c1
InChIInChI=1S/C15H14F3N5O3S/c1-19-27(24,25)9-2-3-12(26-7-15(16,17)18)11(6-9)23-14-10-4-5-20-13(10)21-8-22-14/h2-6,8,19H,7H2,1H3,(H2,20,21,22,23)
InChIKeyFTOVZBXUAWUJQH-UHFFFAOYSA-N
XLogP2.55
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.37
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-4-(2,2,2-trifluoroethoxy)benzenesulfonamide?
The IUPAC name of N-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-4-(2,2,2-trifluoroethoxy)benzenesulfonamide (CID 67996131) is N-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-4-(2,2,2-trifluoroethoxy)benzenesulfonamide.
What is the SMILES notation for N-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-4-(2,2,2-trifluoroethoxy)benzenesulfonamide?
The canonical SMILES for N-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-4-(2,2,2-trifluoroethoxy)benzenesulfonamide is CNS(=O)(=O)c1ccc(OCC(F)(F)F)c(Nc2ncnc3[nH]ccc23)c1.
What is the InChIKey of N-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-4-(2,2,2-trifluoroethoxy)benzenesulfonamide?
The InChIKey is FTOVZBXUAWUJQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N5O3S/c1-19-27(24,25)9-2-3-12(26-7-15(16,17)18)11(6-9)23-14-10-4-5-20-13(10)21-8-22-14/h2-6,8,19H,7H2,1H3,(H2,20,21,22,23).
What are the key properties of N-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-4-(2,2,2-trifluoroethoxy)benzenesulfonamide?
N-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-4-(2,2,2-trifluoroethoxy)benzenesulfonamide has a molecular weight of 401.37 g/mol, XLogP of 2.55, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-4-(2,2,2-trifluoroethoxy)benzenesulfonamide is sourced from PubChem (CID 67996131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).