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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Related Compounds

1-(benzenesulfonyl)-3-(2,5-dichloropyrimidin-4-yl)indole
CID 70700794
4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[(3S)-1-propan-2-ylpiperidin-3-yl]pyrimidin-2-amine
CID 150510793
cis-(1S,3R)-3-N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]-1-N-chlorocyclohexane-1,3-diamine
CID 118034036
2-N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]spiro[3.3]heptane-2,6-diamine
CID 118025293
N-[1-[(4-aminophenyl)methyl]pyrrolidin-3-yl]-4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-amine
CID 118025282
trans-(1R,3S)-3-N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]-1-methylcyclohexane-1,3-diamine
CID 129279033
(1S)-3-N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]-1-methylcyclohexane-1,3-diamine
CID 146157696
N-[1-(4-aminophenyl)sulfonylpyrrolidin-3-yl]-4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-amine
CID 118025152
tert-butyl 3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]pyrrolidine-1-carboxylate
CID 118025515
[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-tert-butylcarbamic acid
CID 129279064
4-[[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-methylamino]methyl]piperidine-1-carboxylic acid
CID 129279101
4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[3-[[(1-methylpiperidin-4-yl)amino]methyl]cyclohexyl]pyrimidin-2-amine
CID 135255512

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).