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

C16H14ClF3N4O3S — CID 164908052

IUPAC6-chloro-N-[4-methoxy-5-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1H-indole-3-sulfonamide
SMILESCOc1nc(NS(=O)(=O)c2c[nH]c3cc(Cl)ccc23)ncc1CCC(F)(F)F
InChIInChI=1S/C16H14ClF3N4O3S/c1-27-14-9(4-5-16(18,19)20)7-22-15(23-14)24-28(25,26)13-8-21-12-6-10(17)2-3-11(12)13/h2-3,6-8,21H,4-5H2,1H3,(H,22,23,24)
InChIKeyHCSOGJFEEZHOEF-UHFFFAOYSA-N
MW434.83 g/mol
LogP3.92
Rot. Bonds6

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

6-chloro-N-[4-methoxy-5-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1H-indole-3-sulfonamide (PubChem CID 164908052) has the molecular formula C16H14ClF3N4O3S and a molecular weight of 434.83 g/mol. Its IUPAC name is 6-chloro-N-[4-methoxy-5-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1H-indole-3-sulfonamide.

Molecular Properties

Compound Name6-chloro-N-[4-methoxy-5-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1H-indole-3-sulfonamide
PubChem CID164908052
Molecular FormulaC16H14ClF3N4O3S
Molecular Weight434.83 g/mol
Exact Mass434.04
IUPAC Name6-chloro-N-[4-methoxy-5-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1H-indole-3-sulfonamide
SMILESCOc1nc(NS(=O)(=O)c2c[nH]c3cc(Cl)ccc23)ncc1CCC(F)(F)F
InChIInChI=1S/C16H14ClF3N4O3S/c1-27-14-9(4-5-16(18,19)20)7-22-15(23-14)24-28(25,26)13-8-21-12-6-10(17)2-3-11(12)13/h2-3,6-8,21H,4-5H2,1H3,(H,22,23,24)
InChIKeyHCSOGJFEEZHOEF-UHFFFAOYSA-N
XLogP3.92
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.83
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[4-methoxy-5-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1H-indole-3-sulfonamide?
The IUPAC name of 6-chloro-N-[4-methoxy-5-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1H-indole-3-sulfonamide (CID 164908052) is 6-chloro-N-[4-methoxy-5-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1H-indole-3-sulfonamide.
What is the SMILES notation for 6-chloro-N-[4-methoxy-5-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1H-indole-3-sulfonamide?
The canonical SMILES for 6-chloro-N-[4-methoxy-5-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1H-indole-3-sulfonamide is COc1nc(NS(=O)(=O)c2c[nH]c3cc(Cl)ccc23)ncc1CCC(F)(F)F.
What is the InChIKey of 6-chloro-N-[4-methoxy-5-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1H-indole-3-sulfonamide?
The InChIKey is HCSOGJFEEZHOEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF3N4O3S/c1-27-14-9(4-5-16(18,19)20)7-22-15(23-14)24-28(25,26)13-8-21-12-6-10(17)2-3-11(12)13/h2-3,6-8,21H,4-5H2,1H3,(H,22,23,24).
What are the key properties of 6-chloro-N-[4-methoxy-5-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1H-indole-3-sulfonamide?
6-chloro-N-[4-methoxy-5-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1H-indole-3-sulfonamide has a molecular weight of 434.83 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[4-methoxy-5-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1H-indole-3-sulfonamide is sourced from PubChem (CID 164908052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).