2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-6-(4-methylpiperidin-1-yl)sulfonylquinoline

C27H34N4O2S — CID 92745933

IUPAC2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-6-(4-methylpiperidin-1-yl)sulfonylquinoline
SMILESCc1cccc(N2CCN(c3ccc4cc(S(=O)(=O)N5CCC(C)CC5)ccc4n3)C[C@@H]2C)c1
InChIInChI=1S/C27H34N4O2S/c1-20-11-13-30(14-12-20)34(32,33)25-8-9-26-23(18-25)7-10-27(28-26)29-15-16-31(22(3)19-29)24-6-4-5-21(2)17-24/h4-10,17-18,20,22H,11-16,19H2,1-3H3/t22-/m0/s1
InChIKeyOJGIXCUJMYHODG-QFIPXVFZSA-N
MW478.66 g/mol
LogP4.68
Rot. Bonds4

About 2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-6-(4-methylpiperidin-1-yl)sulfonylquinoline

2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-6-(4-methylpiperidin-1-yl)sulfonylquinoline (PubChem CID 92745933) has the molecular formula C27H34N4O2S and a molecular weight of 478.66 g/mol. Its IUPAC name is 2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-6-(4-methylpiperidin-1-yl)sulfonylquinoline.

Molecular Properties

Compound Name2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-6-(4-methylpiperidin-1-yl)sulfonylquinoline
PubChem CID92745933
Molecular FormulaC27H34N4O2S
Molecular Weight478.66 g/mol
Exact Mass478.24
IUPAC Name2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-6-(4-methylpiperidin-1-yl)sulfonylquinoline
SMILESCc1cccc(N2CCN(c3ccc4cc(S(=O)(=O)N5CCC(C)CC5)ccc4n3)C[C@@H]2C)c1
InChIInChI=1S/C27H34N4O2S/c1-20-11-13-30(14-12-20)34(32,33)25-8-9-26-23(18-25)7-10-27(28-26)29-15-16-31(22(3)19-29)24-6-4-5-21(2)17-24/h4-10,17-18,20,22H,11-16,19H2,1-3H3/t22-/m0/s1
InChIKeyOJGIXCUJMYHODG-QFIPXVFZSA-N
XLogP4.68
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.66
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-6-(4-methylpiperidin-1-yl)sulfonylquinoline
CID 92886998
ethyl (3S)-1-[6-(4-methylpiperidin-1-yl)sulfonylquinolin-2-yl]piperidine-3-carboxylate
CID 92886996
4-(3-chloro-4-fluorophenyl)sulfonyl-2-methyl-1-(3-methylphenyl)piperazine
CID 3315256
4-(benzenesulfonyl)-2-methyl-1-(3-methylphenyl)piperazine
CID 3406889
[1,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrrol-2-yl]-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
CID 53068964
4-(3-bromophenyl)sulfonyl-2-methyl-1-(3-methylphenyl)piperazine
CID 3393919
(3S)-1-(6-pyrrolidin-1-ylsulfonylquinolin-2-yl)piperidine-3-carboxylic acid
CID 92863878
N-[(3-methylphenyl)methyl]-1-(6-morpholin-4-ylsulfonylquinolin-2-yl)piperidine-3-carboxamide
CID 50769229
3-chloro-6-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyridazine
CID 15124627
1,4-dimethyl-6-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonylquinoxaline-2,3-dione
CID 3244269
N-[(4-methylphenyl)methyl]-6-(4-methylpiperidin-1-yl)sulfonylquinolin-2-amine
CID 50759655
1-(3-methylphenyl)sulfonyl-4-(6-methyl-2-pyridinyl)piperazine
CID 3716411

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-6-(4-methylpiperidin-1-yl)sulfonylquinoline?
The IUPAC name of 2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-6-(4-methylpiperidin-1-yl)sulfonylquinoline (CID 92745933) is 2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-6-(4-methylpiperidin-1-yl)sulfonylquinoline.
What is the SMILES notation for 2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-6-(4-methylpiperidin-1-yl)sulfonylquinoline?
The canonical SMILES for 2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-6-(4-methylpiperidin-1-yl)sulfonylquinoline is Cc1cccc(N2CCN(c3ccc4cc(S(=O)(=O)N5CCC(C)CC5)ccc4n3)C[C@@H]2C)c1.
What is the InChIKey of 2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-6-(4-methylpiperidin-1-yl)sulfonylquinoline?
The InChIKey is OJGIXCUJMYHODG-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H34N4O2S/c1-20-11-13-30(14-12-20)34(32,33)25-8-9-26-23(18-25)7-10-27(28-26)29-15-16-31(22(3)19-29)24-6-4-5-21(2)17-24/h4-10,17-18,20,22H,11-16,19H2,1-3H3/t22-/m0/s1.
What are the key properties of 2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-6-(4-methylpiperidin-1-yl)sulfonylquinoline?
2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-6-(4-methylpiperidin-1-yl)sulfonylquinoline has a molecular weight of 478.66 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-6-(4-methylpiperidin-1-yl)sulfonylquinoline is sourced from PubChem (CID 92745933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).