N-[(2S)-1-(4-ethylpiperidin-1-yl)-4-(1H-imidazol-5-ylmethylsulfanyl)-1-oxobutan-2-yl]-3-methylquinoline-8-sulfonamide

C25H33N5O3S2 — CID 54042720

IUPACN-[(2S)-1-(4-ethylpiperidin-1-yl)-4-(1H-imidazol-5-ylmethylsulfanyl)-1-oxobutan-2-yl]-3-methylquinoline-8-sulfonamide
SMILESCCC1CCN(C(=O)[C@H](CCSCc2cnc[nH]2)NS(=O)(=O)c2cccc3cc(C)cnc23)CC1
InChIInChI=1S/C25H33N5O3S2/c1-3-19-7-10-30(11-8-19)25(31)22(9-12-34-16-21-15-26-17-28-21)29-35(32,33)23-6-4-5-20-13-18(2)14-27-24(20)23/h4-6,13-15,17,19,22,29H,3,7-12,16H2,1-2H3,(H,26,28)/t22-/m0/s1
InChIKeyLNLXKZIYNSHOET-QFIPXVFZSA-N
MW515.71 g/mol
LogP3.89
Rot. Bonds10

About N-[(2S)-1-(4-ethylpiperidin-1-yl)-4-(1H-imidazol-5-ylmethylsulfanyl)-1-oxobutan-2-yl]-3-methylquinoline-8-sulfonamide

N-[(2S)-1-(4-ethylpiperidin-1-yl)-4-(1H-imidazol-5-ylmethylsulfanyl)-1-oxobutan-2-yl]-3-methylquinoline-8-sulfonamide (PubChem CID 54042720) has the molecular formula C25H33N5O3S2 and a molecular weight of 515.71 g/mol. Its IUPAC name is N-[(2S)-1-(4-ethylpiperidin-1-yl)-4-(1H-imidazol-5-ylmethylsulfanyl)-1-oxobutan-2-yl]-3-methylquinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[(2S)-1-(4-ethylpiperidin-1-yl)-4-(1H-imidazol-5-ylmethylsulfanyl)-1-oxobutan-2-yl]-3-methylquinoline-8-sulfonamide
PubChem CID54042720
Molecular FormulaC25H33N5O3S2
Molecular Weight515.71 g/mol
Exact Mass515.20
IUPAC NameN-[(2S)-1-(4-ethylpiperidin-1-yl)-4-(1H-imidazol-5-ylmethylsulfanyl)-1-oxobutan-2-yl]-3-methylquinoline-8-sulfonamide
SMILESCCC1CCN(C(=O)[C@H](CCSCc2cnc[nH]2)NS(=O)(=O)c2cccc3cc(C)cnc23)CC1
InChIInChI=1S/C25H33N5O3S2/c1-3-19-7-10-30(11-8-19)25(31)22(9-12-34-16-21-15-26-17-28-21)29-35(32,33)23-6-4-5-20-13-18(2)14-27-24(20)23/h4-6,13-15,17,19,22,29H,3,7-12,16H2,1-2H3,(H,26,28)/t22-/m0/s1
InChIKeyLNLXKZIYNSHOET-QFIPXVFZSA-N
XLogP3.89
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.71
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

N-[5-(1H-imidazol-2-ylsulfanyl)-1-(4-methylpiperidin-1-yl)-1-oxopentan-2-yl]-3-methylquinoline-8-sulfonamide
CID 19012991
3-methyl-N-[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]quinoline-8-sulfonamide
CID 94799039
2-[1-[(2S)-3-(1,3-benzoxazol-2-yl)-2-[(3-methylquinolin-8-yl)sulfonylamino]propanoyl]piperidin-4-yl]ethyl acetate
CID 70088817
(2R,4R)-1-[(2S)-5-amino-2-[(3-methylquinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid
CID 163202955
N-[2-cyclopentyl-6-[[(2S)-1-(4-ethylpiperidin-1-yl)-5-(5-methyl-1H-imidazol-4-yl)-1-oxopentan-2-yl]sulfamoyl]phenyl]propanamide;hydrochloride
CID 142643247
3-methyl-N-[1-(3-methylpiperidin-1-yl)propan-2-yl]quinoline-8-sulfonamide
CID 86804960
N-[(2S)-1-hydroxybutan-2-yl]-3-methylquinoline-8-sulfonamide
CID 104981956
3-methyl-N-propan-2-ylquinoline-8-sulfonamide
CID 60721828
N-(2-amino-1-cyclopropylethyl)-3-methylquinoline-8-sulfonamide;hydrochloride
CID 119986825
N-(2-amino-1-cyclopentylethyl)-3-methylquinoline-8-sulfonamide
CID 120585099
N-methyl-1-[(3R)-1-(3-methylquinolin-8-yl)sulfonylpyrrolidin-3-yl]methanamine
CID 124684923
N-(4-acetylphenyl)-3-methylquinoline-8-sulfonamide
CID 31670142

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(4-ethylpiperidin-1-yl)-4-(1H-imidazol-5-ylmethylsulfanyl)-1-oxobutan-2-yl]-3-methylquinoline-8-sulfonamide?
The IUPAC name of N-[(2S)-1-(4-ethylpiperidin-1-yl)-4-(1H-imidazol-5-ylmethylsulfanyl)-1-oxobutan-2-yl]-3-methylquinoline-8-sulfonamide (CID 54042720) is N-[(2S)-1-(4-ethylpiperidin-1-yl)-4-(1H-imidazol-5-ylmethylsulfanyl)-1-oxobutan-2-yl]-3-methylquinoline-8-sulfonamide.
What is the SMILES notation for N-[(2S)-1-(4-ethylpiperidin-1-yl)-4-(1H-imidazol-5-ylmethylsulfanyl)-1-oxobutan-2-yl]-3-methylquinoline-8-sulfonamide?
The canonical SMILES for N-[(2S)-1-(4-ethylpiperidin-1-yl)-4-(1H-imidazol-5-ylmethylsulfanyl)-1-oxobutan-2-yl]-3-methylquinoline-8-sulfonamide is CCC1CCN(C(=O)[C@H](CCSCc2cnc[nH]2)NS(=O)(=O)c2cccc3cc(C)cnc23)CC1.
What is the InChIKey of N-[(2S)-1-(4-ethylpiperidin-1-yl)-4-(1H-imidazol-5-ylmethylsulfanyl)-1-oxobutan-2-yl]-3-methylquinoline-8-sulfonamide?
The InChIKey is LNLXKZIYNSHOET-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H33N5O3S2/c1-3-19-7-10-30(11-8-19)25(31)22(9-12-34-16-21-15-26-17-28-21)29-35(32,33)23-6-4-5-20-13-18(2)14-27-24(20)23/h4-6,13-15,17,19,22,29H,3,7-12,16H2,1-2H3,(H,26,28)/t22-/m0/s1.
What are the key properties of N-[(2S)-1-(4-ethylpiperidin-1-yl)-4-(1H-imidazol-5-ylmethylsulfanyl)-1-oxobutan-2-yl]-3-methylquinoline-8-sulfonamide?
N-[(2S)-1-(4-ethylpiperidin-1-yl)-4-(1H-imidazol-5-ylmethylsulfanyl)-1-oxobutan-2-yl]-3-methylquinoline-8-sulfonamide has a molecular weight of 515.71 g/mol, XLogP of 3.89, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(4-ethylpiperidin-1-yl)-4-(1H-imidazol-5-ylmethylsulfanyl)-1-oxobutan-2-yl]-3-methylquinoline-8-sulfonamide is sourced from PubChem (CID 54042720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).