N-[(2S)-1-(4-ethylpiperidin-1-yl)-1-oxo-4-[(1-tritylimidazol-4-yl)methylsulfanyl]butan-2-yl]-3-methylquinoline-8-sulfonamide

C44H47N5O3S2 — CID 54280826

IUPACN-[(2S)-1-(4-ethylpiperidin-1-yl)-1-oxo-4-[(1-tritylimidazol-4-yl)methylsulfanyl]butan-2-yl]-3-methylquinoline-8-sulfonamide
SMILESCCC1CCN(C(=O)[C@H](CCSCc2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)NS(=O)(=O)c2cccc3cc(C)cnc23)CC1
InChIInChI=1S/C44H47N5O3S2/c1-3-34-22-25-48(26-23-34)43(50)40(47-54(51,52)41-21-13-14-35-28-33(2)29-45-42(35)41)24-27-53-31-39-30-49(32-46-39)44(36-15-7-4-8-16-36,37-17-9-5-10-18-37)38-19-11-6-12-20-38/h4-21,28-30,32,34,40,47H,3,22-27,31H2,1-2H3/t40-/m0/s1
InChIKeyRQRFCHFRLAKMHU-FAIXQHPJSA-N
MW758.03 g/mol
LogP8.20
Rot. Bonds14

About N-[(2S)-1-(4-ethylpiperidin-1-yl)-1-oxo-4-[(1-tritylimidazol-4-yl)methylsulfanyl]butan-2-yl]-3-methylquinoline-8-sulfonamide

N-[(2S)-1-(4-ethylpiperidin-1-yl)-1-oxo-4-[(1-tritylimidazol-4-yl)methylsulfanyl]butan-2-yl]-3-methylquinoline-8-sulfonamide (PubChem CID 54280826) has the molecular formula C44H47N5O3S2 and a molecular weight of 758.03 g/mol. Its IUPAC name is N-[(2S)-1-(4-ethylpiperidin-1-yl)-1-oxo-4-[(1-tritylimidazol-4-yl)methylsulfanyl]butan-2-yl]-3-methylquinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[(2S)-1-(4-ethylpiperidin-1-yl)-1-oxo-4-[(1-tritylimidazol-4-yl)methylsulfanyl]butan-2-yl]-3-methylquinoline-8-sulfonamide
PubChem CID54280826
Molecular FormulaC44H47N5O3S2
Molecular Weight758.03 g/mol
Exact Mass757.31
IUPAC NameN-[(2S)-1-(4-ethylpiperidin-1-yl)-1-oxo-4-[(1-tritylimidazol-4-yl)methylsulfanyl]butan-2-yl]-3-methylquinoline-8-sulfonamide
SMILESCCC1CCN(C(=O)[C@H](CCSCc2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)NS(=O)(=O)c2cccc3cc(C)cnc23)CC1
InChIInChI=1S/C44H47N5O3S2/c1-3-34-22-25-48(26-23-34)43(50)40(47-54(51,52)41-21-13-14-35-28-33(2)29-45-42(35)41)24-27-53-31-39-30-49(32-46-39)44(36-15-7-4-8-16-36,37-17-9-5-10-18-37)38-19-11-6-12-20-38/h4-21,28-30,32,34,40,47H,3,22-27,31H2,1-2H3/t40-/m0/s1
InChIKeyRQRFCHFRLAKMHU-FAIXQHPJSA-N
XLogP8.20
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.03
LogP ≤ 58.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[(2S)-1-(4-ethylpiperidin-1-yl)-1-oxo-4-[(1-tritylimidazol-4-yl)methylsulfanyl]butan-2-yl]-3-methylquinoline-8-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(4-ethylpiperidin-1-yl)-1-oxo-4-[(1-tritylimidazol-4-yl)methylsulfanyl]butan-2-yl]-3-methylquinoline-8-sulfonamide?
The IUPAC name of N-[(2S)-1-(4-ethylpiperidin-1-yl)-1-oxo-4-[(1-tritylimidazol-4-yl)methylsulfanyl]butan-2-yl]-3-methylquinoline-8-sulfonamide (CID 54280826) is N-[(2S)-1-(4-ethylpiperidin-1-yl)-1-oxo-4-[(1-tritylimidazol-4-yl)methylsulfanyl]butan-2-yl]-3-methylquinoline-8-sulfonamide.
What is the SMILES notation for N-[(2S)-1-(4-ethylpiperidin-1-yl)-1-oxo-4-[(1-tritylimidazol-4-yl)methylsulfanyl]butan-2-yl]-3-methylquinoline-8-sulfonamide?
The canonical SMILES for N-[(2S)-1-(4-ethylpiperidin-1-yl)-1-oxo-4-[(1-tritylimidazol-4-yl)methylsulfanyl]butan-2-yl]-3-methylquinoline-8-sulfonamide is CCC1CCN(C(=O)[C@H](CCSCc2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)NS(=O)(=O)c2cccc3cc(C)cnc23)CC1.
What is the InChIKey of N-[(2S)-1-(4-ethylpiperidin-1-yl)-1-oxo-4-[(1-tritylimidazol-4-yl)methylsulfanyl]butan-2-yl]-3-methylquinoline-8-sulfonamide?
The InChIKey is RQRFCHFRLAKMHU-FAIXQHPJSA-N. The full InChI is InChI=1S/C44H47N5O3S2/c1-3-34-22-25-48(26-23-34)43(50)40(47-54(51,52)41-21-13-14-35-28-33(2)29-45-42(35)41)24-27-53-31-39-30-49(32-46-39)44(36-15-7-4-8-16-36,37-17-9-5-10-18-37)38-19-11-6-12-20-38/h4-21,28-30,32,34,40,47H,3,22-27,31H2,1-2H3/t40-/m0/s1.
What are the key properties of N-[(2S)-1-(4-ethylpiperidin-1-yl)-1-oxo-4-[(1-tritylimidazol-4-yl)methylsulfanyl]butan-2-yl]-3-methylquinoline-8-sulfonamide?
N-[(2S)-1-(4-ethylpiperidin-1-yl)-1-oxo-4-[(1-tritylimidazol-4-yl)methylsulfanyl]butan-2-yl]-3-methylquinoline-8-sulfonamide has a molecular weight of 758.03 g/mol, XLogP of 8.20, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(4-ethylpiperidin-1-yl)-1-oxo-4-[(1-tritylimidazol-4-yl)methylsulfanyl]butan-2-yl]-3-methylquinoline-8-sulfonamide is sourced from PubChem (CID 54280826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).