6-chloro-N-[4,6-dimethoxy-5-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1H-indole-3-sulfonamide

C17H16ClF3N4O4S — CID 164907860

IUPAC6-chloro-N-[4,6-dimethoxy-5-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1H-indole-3-sulfonamide
SMILESCOc1nc(NS(=O)(=O)c2c[nH]c3cc(Cl)ccc23)nc(OC)c1CCC(F)(F)F
InChIInChI=1S/C17H16ClF3N4O4S/c1-28-14-11(5-6-17(19,20)21)15(29-2)24-16(23-14)25-30(26,27)13-8-22-12-7-9(18)3-4-10(12)13/h3-4,7-8,22H,5-6H2,1-2H3,(H,23,24,25)
InChIKeyHYWMAQMIYSTVLA-UHFFFAOYSA-N
MW464.85 g/mol
LogP3.92
Rot. Bonds7

About 6-chloro-N-[4,6-dimethoxy-5-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1H-indole-3-sulfonamide

6-chloro-N-[4,6-dimethoxy-5-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1H-indole-3-sulfonamide (PubChem CID 164907860) has the molecular formula C17H16ClF3N4O4S and a molecular weight of 464.85 g/mol. Its IUPAC name is 6-chloro-N-[4,6-dimethoxy-5-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1H-indole-3-sulfonamide.

Molecular Properties

Compound Name6-chloro-N-[4,6-dimethoxy-5-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1H-indole-3-sulfonamide
PubChem CID164907860
Molecular FormulaC17H16ClF3N4O4S
Molecular Weight464.85 g/mol
Exact Mass464.05
IUPAC Name6-chloro-N-[4,6-dimethoxy-5-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1H-indole-3-sulfonamide
SMILESCOc1nc(NS(=O)(=O)c2c[nH]c3cc(Cl)ccc23)nc(OC)c1CCC(F)(F)F
InChIInChI=1S/C17H16ClF3N4O4S/c1-28-14-11(5-6-17(19,20)21)15(29-2)24-16(23-14)25-30(26,27)13-8-22-12-7-9(18)3-4-10(12)13/h3-4,7-8,22H,5-6H2,1-2H3,(H,23,24,25)
InChIKeyHYWMAQMIYSTVLA-UHFFFAOYSA-N
XLogP3.92
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.85
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[4,6-dimethoxy-5-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1H-indole-3-sulfonamide?
The IUPAC name of 6-chloro-N-[4,6-dimethoxy-5-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1H-indole-3-sulfonamide (CID 164907860) is 6-chloro-N-[4,6-dimethoxy-5-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1H-indole-3-sulfonamide.
What is the SMILES notation for 6-chloro-N-[4,6-dimethoxy-5-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1H-indole-3-sulfonamide?
The canonical SMILES for 6-chloro-N-[4,6-dimethoxy-5-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1H-indole-3-sulfonamide is COc1nc(NS(=O)(=O)c2c[nH]c3cc(Cl)ccc23)nc(OC)c1CCC(F)(F)F.
What is the InChIKey of 6-chloro-N-[4,6-dimethoxy-5-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1H-indole-3-sulfonamide?
The InChIKey is HYWMAQMIYSTVLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF3N4O4S/c1-28-14-11(5-6-17(19,20)21)15(29-2)24-16(23-14)25-30(26,27)13-8-22-12-7-9(18)3-4-10(12)13/h3-4,7-8,22H,5-6H2,1-2H3,(H,23,24,25).
What are the key properties of 6-chloro-N-[4,6-dimethoxy-5-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1H-indole-3-sulfonamide?
6-chloro-N-[4,6-dimethoxy-5-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1H-indole-3-sulfonamide has a molecular weight of 464.85 g/mol, XLogP of 3.92, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[4,6-dimethoxy-5-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1H-indole-3-sulfonamide is sourced from PubChem (CID 164907860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).