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

C17H18ClFN4O4S — CID 164907952

IUPAC6-chloro-N-[5-(3-fluoropropyl)-4,6-dimethoxypyrimidin-2-yl]-1H-indole-3-sulfonamide
SMILESCOc1nc(NS(=O)(=O)c2c[nH]c3cc(Cl)ccc23)nc(OC)c1CCCF
InChIInChI=1S/C17H18ClFN4O4S/c1-26-15-12(4-3-7-19)16(27-2)22-17(21-15)23-28(24,25)14-9-20-13-8-10(18)5-6-11(13)14/h5-6,8-9,20H,3-4,7H2,1-2H3,(H,21,22,23)
InChIKeySYKFIUFNXYMCND-UHFFFAOYSA-N
MW428.87 g/mol
LogP3.33
Rot. Bonds8

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

6-chloro-N-[5-(3-fluoropropyl)-4,6-dimethoxypyrimidin-2-yl]-1H-indole-3-sulfonamide (PubChem CID 164907952) has the molecular formula C17H18ClFN4O4S and a molecular weight of 428.87 g/mol. Its IUPAC name is 6-chloro-N-[5-(3-fluoropropyl)-4,6-dimethoxypyrimidin-2-yl]-1H-indole-3-sulfonamide.

Molecular Properties

Compound Name6-chloro-N-[5-(3-fluoropropyl)-4,6-dimethoxypyrimidin-2-yl]-1H-indole-3-sulfonamide
PubChem CID164907952
Molecular FormulaC17H18ClFN4O4S
Molecular Weight428.87 g/mol
Exact Mass428.07
IUPAC Name6-chloro-N-[5-(3-fluoropropyl)-4,6-dimethoxypyrimidin-2-yl]-1H-indole-3-sulfonamide
SMILESCOc1nc(NS(=O)(=O)c2c[nH]c3cc(Cl)ccc23)nc(OC)c1CCCF
InChIInChI=1S/C17H18ClFN4O4S/c1-26-15-12(4-3-7-19)16(27-2)22-17(21-15)23-28(24,25)14-9-20-13-8-10(18)5-6-11(13)14/h5-6,8-9,20H,3-4,7H2,1-2H3,(H,21,22,23)
InChIKeySYKFIUFNXYMCND-UHFFFAOYSA-N
XLogP3.33
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.87
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[5-(3-fluoropropyl)-4,6-dimethoxypyrimidin-2-yl]-1H-indole-3-sulfonamide?
The IUPAC name of 6-chloro-N-[5-(3-fluoropropyl)-4,6-dimethoxypyrimidin-2-yl]-1H-indole-3-sulfonamide (CID 164907952) is 6-chloro-N-[5-(3-fluoropropyl)-4,6-dimethoxypyrimidin-2-yl]-1H-indole-3-sulfonamide.
What is the SMILES notation for 6-chloro-N-[5-(3-fluoropropyl)-4,6-dimethoxypyrimidin-2-yl]-1H-indole-3-sulfonamide?
The canonical SMILES for 6-chloro-N-[5-(3-fluoropropyl)-4,6-dimethoxypyrimidin-2-yl]-1H-indole-3-sulfonamide is COc1nc(NS(=O)(=O)c2c[nH]c3cc(Cl)ccc23)nc(OC)c1CCCF.
What is the InChIKey of 6-chloro-N-[5-(3-fluoropropyl)-4,6-dimethoxypyrimidin-2-yl]-1H-indole-3-sulfonamide?
The InChIKey is SYKFIUFNXYMCND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClFN4O4S/c1-26-15-12(4-3-7-19)16(27-2)22-17(21-15)23-28(24,25)14-9-20-13-8-10(18)5-6-11(13)14/h5-6,8-9,20H,3-4,7H2,1-2H3,(H,21,22,23).
What are the key properties of 6-chloro-N-[5-(3-fluoropropyl)-4,6-dimethoxypyrimidin-2-yl]-1H-indole-3-sulfonamide?
6-chloro-N-[5-(3-fluoropropyl)-4,6-dimethoxypyrimidin-2-yl]-1H-indole-3-sulfonamide has a molecular weight of 428.87 g/mol, XLogP of 3.33, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[5-(3-fluoropropyl)-4,6-dimethoxypyrimidin-2-yl]-1H-indole-3-sulfonamide is sourced from PubChem (CID 164907952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).