6-chloro-N-[5-(cyanomethoxy)-4,6-dimethoxypyrimidin-2-yl]-7-(triazol-2-yl)-1H-indole-3-sulfonamide

C18H15ClN8O5S — CID 175981657

IUPAC6-chloro-N-[5-(cyanomethoxy)-4,6-dimethoxypyrimidin-2-yl]-7-(triazol-2-yl)-1H-indole-3-sulfonamide
SMILESCOc1nc(NS(=O)(=O)c2c[nH]c3c(-n4nccn4)c(Cl)ccc23)nc(OC)c1OCC#N
InChIInChI=1S/C18H15ClN8O5S/c1-30-16-15(32-8-5-20)17(31-2)25-18(24-16)26-33(28,29)12-9-21-13-10(12)3-4-11(19)14(13)27-22-6-7-23-27/h3-4,6-7,9,21H,8H2,1-2H3,(H,24,25,26)
InChIKeyCCLMOEFYYPNSPR-UHFFFAOYSA-N
MW490.89 g/mol
LogP1.91
Rot. Bonds8

About 6-chloro-N-[5-(cyanomethoxy)-4,6-dimethoxypyrimidin-2-yl]-7-(triazol-2-yl)-1H-indole-3-sulfonamide

6-chloro-N-[5-(cyanomethoxy)-4,6-dimethoxypyrimidin-2-yl]-7-(triazol-2-yl)-1H-indole-3-sulfonamide (PubChem CID 175981657) has the molecular formula C18H15ClN8O5S and a molecular weight of 490.89 g/mol. Its IUPAC name is 6-chloro-N-[5-(cyanomethoxy)-4,6-dimethoxypyrimidin-2-yl]-7-(triazol-2-yl)-1H-indole-3-sulfonamide.

Molecular Properties

Compound Name6-chloro-N-[5-(cyanomethoxy)-4,6-dimethoxypyrimidin-2-yl]-7-(triazol-2-yl)-1H-indole-3-sulfonamide
PubChem CID175981657
Molecular FormulaC18H15ClN8O5S
Molecular Weight490.89 g/mol
Exact Mass490.06
IUPAC Name6-chloro-N-[5-(cyanomethoxy)-4,6-dimethoxypyrimidin-2-yl]-7-(triazol-2-yl)-1H-indole-3-sulfonamide
SMILESCOc1nc(NS(=O)(=O)c2c[nH]c3c(-n4nccn4)c(Cl)ccc23)nc(OC)c1OCC#N
InChIInChI=1S/C18H15ClN8O5S/c1-30-16-15(32-8-5-20)17(31-2)25-18(24-16)26-33(28,29)12-9-21-13-10(12)3-4-11(19)14(13)27-22-6-7-23-27/h3-4,6-7,9,21H,8H2,1-2H3,(H,24,25,26)
InChIKeyCCLMOEFYYPNSPR-UHFFFAOYSA-N
XLogP1.91
TPSA169.93 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.89
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[5-(cyanomethoxy)-4,6-dimethoxypyrimidin-2-yl]-7-(triazol-2-yl)-1H-indole-3-sulfonamide?
The IUPAC name of 6-chloro-N-[5-(cyanomethoxy)-4,6-dimethoxypyrimidin-2-yl]-7-(triazol-2-yl)-1H-indole-3-sulfonamide (CID 175981657) is 6-chloro-N-[5-(cyanomethoxy)-4,6-dimethoxypyrimidin-2-yl]-7-(triazol-2-yl)-1H-indole-3-sulfonamide.
What is the SMILES notation for 6-chloro-N-[5-(cyanomethoxy)-4,6-dimethoxypyrimidin-2-yl]-7-(triazol-2-yl)-1H-indole-3-sulfonamide?
The canonical SMILES for 6-chloro-N-[5-(cyanomethoxy)-4,6-dimethoxypyrimidin-2-yl]-7-(triazol-2-yl)-1H-indole-3-sulfonamide is COc1nc(NS(=O)(=O)c2c[nH]c3c(-n4nccn4)c(Cl)ccc23)nc(OC)c1OCC#N.
What is the InChIKey of 6-chloro-N-[5-(cyanomethoxy)-4,6-dimethoxypyrimidin-2-yl]-7-(triazol-2-yl)-1H-indole-3-sulfonamide?
The InChIKey is CCLMOEFYYPNSPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN8O5S/c1-30-16-15(32-8-5-20)17(31-2)25-18(24-16)26-33(28,29)12-9-21-13-10(12)3-4-11(19)14(13)27-22-6-7-23-27/h3-4,6-7,9,21H,8H2,1-2H3,(H,24,25,26).
What are the key properties of 6-chloro-N-[5-(cyanomethoxy)-4,6-dimethoxypyrimidin-2-yl]-7-(triazol-2-yl)-1H-indole-3-sulfonamide?
6-chloro-N-[5-(cyanomethoxy)-4,6-dimethoxypyrimidin-2-yl]-7-(triazol-2-yl)-1H-indole-3-sulfonamide has a molecular weight of 490.89 g/mol, XLogP of 1.91, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[5-(cyanomethoxy)-4,6-dimethoxypyrimidin-2-yl]-7-(triazol-2-yl)-1H-indole-3-sulfonamide is sourced from PubChem (CID 175981657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).