6-chloro-N-[5-(3-fluoropropyl)-4-methoxypyrimidin-2-yl]-1H-indole-3-sulfonamide

C16H16ClFN4O3S — CID 164908407

IUPAC6-chloro-N-[5-(3-fluoropropyl)-4-methoxypyrimidin-2-yl]-1H-indole-3-sulfonamide
SMILESCOc1nc(NS(=O)(=O)c2c[nH]c3cc(Cl)ccc23)ncc1CCCF
InChIInChI=1S/C16H16ClFN4O3S/c1-25-15-10(3-2-6-18)8-20-16(21-15)22-26(23,24)14-9-19-13-7-11(17)4-5-12(13)14/h4-5,7-9,19H,2-3,6H2,1H3,(H,20,21,22)
InChIKeyLWBHIJLPHDTJEJ-UHFFFAOYSA-N
MW398.85 g/mol
LogP3.32
Rot. Bonds7

About 6-chloro-N-[5-(3-fluoropropyl)-4-methoxypyrimidin-2-yl]-1H-indole-3-sulfonamide

6-chloro-N-[5-(3-fluoropropyl)-4-methoxypyrimidin-2-yl]-1H-indole-3-sulfonamide (PubChem CID 164908407) has the molecular formula C16H16ClFN4O3S and a molecular weight of 398.85 g/mol. Its IUPAC name is 6-chloro-N-[5-(3-fluoropropyl)-4-methoxypyrimidin-2-yl]-1H-indole-3-sulfonamide.

Molecular Properties

Compound Name6-chloro-N-[5-(3-fluoropropyl)-4-methoxypyrimidin-2-yl]-1H-indole-3-sulfonamide
PubChem CID164908407
Molecular FormulaC16H16ClFN4O3S
Molecular Weight398.85 g/mol
Exact Mass398.06
IUPAC Name6-chloro-N-[5-(3-fluoropropyl)-4-methoxypyrimidin-2-yl]-1H-indole-3-sulfonamide
SMILESCOc1nc(NS(=O)(=O)c2c[nH]c3cc(Cl)ccc23)ncc1CCCF
InChIInChI=1S/C16H16ClFN4O3S/c1-25-15-10(3-2-6-18)8-20-16(21-15)22-26(23,24)14-9-19-13-7-11(17)4-5-12(13)14/h4-5,7-9,19H,2-3,6H2,1H3,(H,20,21,22)
InChIKeyLWBHIJLPHDTJEJ-UHFFFAOYSA-N
XLogP3.32
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.85
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[5-(3-fluoropropyl)-4-methoxypyrimidin-2-yl]-1H-indole-3-sulfonamide?
The IUPAC name of 6-chloro-N-[5-(3-fluoropropyl)-4-methoxypyrimidin-2-yl]-1H-indole-3-sulfonamide (CID 164908407) is 6-chloro-N-[5-(3-fluoropropyl)-4-methoxypyrimidin-2-yl]-1H-indole-3-sulfonamide.
What is the SMILES notation for 6-chloro-N-[5-(3-fluoropropyl)-4-methoxypyrimidin-2-yl]-1H-indole-3-sulfonamide?
The canonical SMILES for 6-chloro-N-[5-(3-fluoropropyl)-4-methoxypyrimidin-2-yl]-1H-indole-3-sulfonamide is COc1nc(NS(=O)(=O)c2c[nH]c3cc(Cl)ccc23)ncc1CCCF.
What is the InChIKey of 6-chloro-N-[5-(3-fluoropropyl)-4-methoxypyrimidin-2-yl]-1H-indole-3-sulfonamide?
The InChIKey is LWBHIJLPHDTJEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClFN4O3S/c1-25-15-10(3-2-6-18)8-20-16(21-15)22-26(23,24)14-9-19-13-7-11(17)4-5-12(13)14/h4-5,7-9,19H,2-3,6H2,1H3,(H,20,21,22).
What are the key properties of 6-chloro-N-[5-(3-fluoropropyl)-4-methoxypyrimidin-2-yl]-1H-indole-3-sulfonamide?
6-chloro-N-[5-(3-fluoropropyl)-4-methoxypyrimidin-2-yl]-1H-indole-3-sulfonamide has a molecular weight of 398.85 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[5-(3-fluoropropyl)-4-methoxypyrimidin-2-yl]-1H-indole-3-sulfonamide is sourced from PubChem (CID 164908407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).