4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-octan-4-ylpyrimidin-2-amine

C26H29ClN4O2S — CID 144832696

IUPAC4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-octan-4-ylpyrimidin-2-amine
SMILESCCCCC(CCC)Nc1ncc(Cl)c(-c2cn(S(=O)(=O)c3ccccc3)c3ccccc23)n1
InChIInChI=1S/C26H29ClN4O2S/c1-3-5-12-19(11-4-2)29-26-28-17-23(27)25(30-26)22-18-31(24-16-10-9-15-21(22)24)34(32,33)20-13-7-6-8-14-20/h6-10,13-19H,3-5,11-12H2,1-2H3,(H,28,29,30)
InChIKeyCOMPNPMLTXKGSG-UHFFFAOYSA-N
MW497.06 g/mol
LogP6.76
Rot. Bonds10

About 4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-octan-4-ylpyrimidin-2-amine

4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-octan-4-ylpyrimidin-2-amine (PubChem CID 144832696) has the molecular formula C26H29ClN4O2S and a molecular weight of 497.06 g/mol. Its IUPAC name is 4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-octan-4-ylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-octan-4-ylpyrimidin-2-amine
PubChem CID144832696
Molecular FormulaC26H29ClN4O2S
Molecular Weight497.06 g/mol
Exact Mass496.17
IUPAC Name4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-octan-4-ylpyrimidin-2-amine
SMILESCCCCC(CCC)Nc1ncc(Cl)c(-c2cn(S(=O)(=O)c3ccccc3)c3ccccc23)n1
InChIInChI=1S/C26H29ClN4O2S/c1-3-5-12-19(11-4-2)29-26-28-17-23(27)25(30-26)22-18-31(24-16-10-9-15-21(22)24)34(32,33)20-13-7-6-8-14-20/h6-10,13-19H,3-5,11-12H2,1-2H3,(H,28,29,30)
InChIKeyCOMPNPMLTXKGSG-UHFFFAOYSA-N
XLogP6.76
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.06
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-octan-4-ylpyrimidin-2-amine?
The IUPAC name of 4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-octan-4-ylpyrimidin-2-amine (CID 144832696) is 4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-octan-4-ylpyrimidin-2-amine.
What is the SMILES notation for 4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-octan-4-ylpyrimidin-2-amine?
The canonical SMILES for 4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-octan-4-ylpyrimidin-2-amine is CCCCC(CCC)Nc1ncc(Cl)c(-c2cn(S(=O)(=O)c3ccccc3)c3ccccc23)n1.
What is the InChIKey of 4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-octan-4-ylpyrimidin-2-amine?
The InChIKey is COMPNPMLTXKGSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN4O2S/c1-3-5-12-19(11-4-2)29-26-28-17-23(27)25(30-26)22-18-31(24-16-10-9-15-21(22)24)34(32,33)20-13-7-6-8-14-20/h6-10,13-19H,3-5,11-12H2,1-2H3,(H,28,29,30).
What are the key properties of 4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-octan-4-ylpyrimidin-2-amine?
4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-octan-4-ylpyrimidin-2-amine has a molecular weight of 497.06 g/mol, XLogP of 6.76, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-octan-4-ylpyrimidin-2-amine is sourced from PubChem (CID 144832696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).