N,N-diethyl-1-[3-(4-ethylphenyl)sulfonyl-6-methylquinolin-4-yl]piperidin-4-amine

C27H35N3O2S — CID 158372333

IUPACN,N-diethyl-1-[3-(4-ethylphenyl)sulfonyl-6-methylquinolin-4-yl]piperidin-4-amine
SMILESCCc1ccc(S(=O)(=O)c2cnc3ccc(C)cc3c2N2CCC(N(CC)CC)CC2)cc1
InChIInChI=1S/C27H35N3O2S/c1-5-21-9-11-23(12-10-21)33(31,32)26-19-28-25-13-8-20(4)18-24(25)27(26)30-16-14-22(15-17-30)29(6-2)7-3/h8-13,18-19,22H,5-7,14-17H2,1-4H3
InChIKeyGUTMZFZRFCTHMC-UHFFFAOYSA-N
MW465.66 g/mol
LogP5.25
Rot. Bonds7

About N,N-diethyl-1-[3-(4-ethylphenyl)sulfonyl-6-methylquinolin-4-yl]piperidin-4-amine

N,N-diethyl-1-[3-(4-ethylphenyl)sulfonyl-6-methylquinolin-4-yl]piperidin-4-amine (PubChem CID 158372333) has the molecular formula C27H35N3O2S and a molecular weight of 465.66 g/mol. Its IUPAC name is N,N-diethyl-1-[3-(4-ethylphenyl)sulfonyl-6-methylquinolin-4-yl]piperidin-4-amine.

Molecular Properties

Compound NameN,N-diethyl-1-[3-(4-ethylphenyl)sulfonyl-6-methylquinolin-4-yl]piperidin-4-amine
PubChem CID158372333
Molecular FormulaC27H35N3O2S
Molecular Weight465.66 g/mol
Exact Mass465.24
IUPAC NameN,N-diethyl-1-[3-(4-ethylphenyl)sulfonyl-6-methylquinolin-4-yl]piperidin-4-amine
SMILESCCc1ccc(S(=O)(=O)c2cnc3ccc(C)cc3c2N2CCC(N(CC)CC)CC2)cc1
InChIInChI=1S/C27H35N3O2S/c1-5-21-9-11-23(12-10-21)33(31,32)26-19-28-25-13-8-20(4)18-24(25)27(26)30-16-14-22(15-17-30)29(6-2)7-3/h8-13,18-19,22H,5-7,14-17H2,1-4H3
InChIKeyGUTMZFZRFCTHMC-UHFFFAOYSA-N
XLogP5.25
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.66
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-1-[3-(4-ethylphenyl)sulfonyl-6-methylquinolin-4-yl]piperidin-4-amine?
The IUPAC name of N,N-diethyl-1-[3-(4-ethylphenyl)sulfonyl-6-methylquinolin-4-yl]piperidin-4-amine (CID 158372333) is N,N-diethyl-1-[3-(4-ethylphenyl)sulfonyl-6-methylquinolin-4-yl]piperidin-4-amine.
What is the SMILES notation for N,N-diethyl-1-[3-(4-ethylphenyl)sulfonyl-6-methylquinolin-4-yl]piperidin-4-amine?
The canonical SMILES for N,N-diethyl-1-[3-(4-ethylphenyl)sulfonyl-6-methylquinolin-4-yl]piperidin-4-amine is CCc1ccc(S(=O)(=O)c2cnc3ccc(C)cc3c2N2CCC(N(CC)CC)CC2)cc1.
What is the InChIKey of N,N-diethyl-1-[3-(4-ethylphenyl)sulfonyl-6-methylquinolin-4-yl]piperidin-4-amine?
The InChIKey is GUTMZFZRFCTHMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O2S/c1-5-21-9-11-23(12-10-21)33(31,32)26-19-28-25-13-8-20(4)18-24(25)27(26)30-16-14-22(15-17-30)29(6-2)7-3/h8-13,18-19,22H,5-7,14-17H2,1-4H3.
What are the key properties of N,N-diethyl-1-[3-(4-ethylphenyl)sulfonyl-6-methylquinolin-4-yl]piperidin-4-amine?
N,N-diethyl-1-[3-(4-ethylphenyl)sulfonyl-6-methylquinolin-4-yl]piperidin-4-amine has a molecular weight of 465.66 g/mol, XLogP of 5.25, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-1-[3-(4-ethylphenyl)sulfonyl-6-methylquinolin-4-yl]piperidin-4-amine is sourced from PubChem (CID 158372333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).