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

C16H15ClF2N4O6S — CID 164907927

IUPAC6-chloro-N-[5-(1,1-difluoro-2-hydroxyethoxy)-4,6-dimethoxypyrimidin-2-yl]-1H-indole-3-sulfonamide
SMILESCOc1nc(NS(=O)(=O)c2c[nH]c3cc(Cl)ccc23)nc(OC)c1OC(F)(F)CO
InChIInChI=1S/C16H15ClF2N4O6S/c1-27-13-12(29-16(18,19)7-24)14(28-2)22-15(21-13)23-30(25,26)11-6-20-10-5-8(17)3-4-9(10)11/h3-6,20,24H,7H2,1-2H3,(H,21,22,23)
InChIKeyYEKCCUCRSMVLFO-UHFFFAOYSA-N
MW464.83 g/mol
LogP2.39
Rot. Bonds8

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

6-chloro-N-[5-(1,1-difluoro-2-hydroxyethoxy)-4,6-dimethoxypyrimidin-2-yl]-1H-indole-3-sulfonamide (PubChem CID 164907927) has the molecular formula C16H15ClF2N4O6S and a molecular weight of 464.83 g/mol. Its IUPAC name is 6-chloro-N-[5-(1,1-difluoro-2-hydroxyethoxy)-4,6-dimethoxypyrimidin-2-yl]-1H-indole-3-sulfonamide.

Molecular Properties

Compound Name6-chloro-N-[5-(1,1-difluoro-2-hydroxyethoxy)-4,6-dimethoxypyrimidin-2-yl]-1H-indole-3-sulfonamide
PubChem CID164907927
Molecular FormulaC16H15ClF2N4O6S
Molecular Weight464.83 g/mol
Exact Mass464.04
IUPAC Name6-chloro-N-[5-(1,1-difluoro-2-hydroxyethoxy)-4,6-dimethoxypyrimidin-2-yl]-1H-indole-3-sulfonamide
SMILESCOc1nc(NS(=O)(=O)c2c[nH]c3cc(Cl)ccc23)nc(OC)c1OC(F)(F)CO
InChIInChI=1S/C16H15ClF2N4O6S/c1-27-13-12(29-16(18,19)7-24)14(28-2)22-15(21-13)23-30(25,26)11-6-20-10-5-8(17)3-4-9(10)11/h3-6,20,24H,7H2,1-2H3,(H,21,22,23)
InChIKeyYEKCCUCRSMVLFO-UHFFFAOYSA-N
XLogP2.39
TPSA135.66 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.83
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[5-(1,1-difluoro-2-hydroxyethoxy)-4,6-dimethoxypyrimidin-2-yl]-1H-indole-3-sulfonamide?
The IUPAC name of 6-chloro-N-[5-(1,1-difluoro-2-hydroxyethoxy)-4,6-dimethoxypyrimidin-2-yl]-1H-indole-3-sulfonamide (CID 164907927) is 6-chloro-N-[5-(1,1-difluoro-2-hydroxyethoxy)-4,6-dimethoxypyrimidin-2-yl]-1H-indole-3-sulfonamide.
What is the SMILES notation for 6-chloro-N-[5-(1,1-difluoro-2-hydroxyethoxy)-4,6-dimethoxypyrimidin-2-yl]-1H-indole-3-sulfonamide?
The canonical SMILES for 6-chloro-N-[5-(1,1-difluoro-2-hydroxyethoxy)-4,6-dimethoxypyrimidin-2-yl]-1H-indole-3-sulfonamide is COc1nc(NS(=O)(=O)c2c[nH]c3cc(Cl)ccc23)nc(OC)c1OC(F)(F)CO.
What is the InChIKey of 6-chloro-N-[5-(1,1-difluoro-2-hydroxyethoxy)-4,6-dimethoxypyrimidin-2-yl]-1H-indole-3-sulfonamide?
The InChIKey is YEKCCUCRSMVLFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF2N4O6S/c1-27-13-12(29-16(18,19)7-24)14(28-2)22-15(21-13)23-30(25,26)11-6-20-10-5-8(17)3-4-9(10)11/h3-6,20,24H,7H2,1-2H3,(H,21,22,23).
What are the key properties of 6-chloro-N-[5-(1,1-difluoro-2-hydroxyethoxy)-4,6-dimethoxypyrimidin-2-yl]-1H-indole-3-sulfonamide?
6-chloro-N-[5-(1,1-difluoro-2-hydroxyethoxy)-4,6-dimethoxypyrimidin-2-yl]-1H-indole-3-sulfonamide has a molecular weight of 464.83 g/mol, XLogP of 2.39, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[5-(1,1-difluoro-2-hydroxyethoxy)-4,6-dimethoxypyrimidin-2-yl]-1H-indole-3-sulfonamide is sourced from PubChem (CID 164907927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).