N-[(2S)-5-(1H-imidazol-2-ylsulfanyl)-1-(4-methylpiperidin-1-yl)-1-oxopentan-2-yl]-3-methyl-1,2,3,4-tetrahydroquinoline-8-sulfonamide

C24H35N5O3S2 — CID 18654097

About N-[(2S)-5-(1H-imidazol-2-ylsulfanyl)-1-(4-methylpiperidin-1-yl)-1-oxopentan-2-yl]-3-methyl-1,2,3,4-tetrahydroquinoline-8-sulfonamide

N-[(2S)-5-(1H-imidazol-2-ylsulfanyl)-1-(4-methylpiperidin-1-yl)-1-oxopentan-2-yl]-3-methyl-1,2,3,4-tetrahydroquinoline-8-sulfonamide (PubChem CID 18654097) has the molecular formula C24H35N5O3S2 and a molecular weight of 505.71 g/mol. Its IUPAC name is N-[(2S)-5-(1H-imidazol-2-ylsulfanyl)-1-(4-methylpiperidin-1-yl)-1-oxopentan-2-yl]-3-methyl-1,2,3,4-tetrahydroquinoline-8-sulfonamide.

Molecular Properties

• Compound Name: N-[(2S)-5-(1H-imidazol-2-ylsulfanyl)-1-(4-methylpiperidin-1-yl)-1-oxopentan-2-yl]-3-methyl-1,2,3,4-tetrahydroquinoline-8-sulfonamide
• PubChem CID: 18654097
• Molecular Formula: C24H35N5O3S2
• Molecular Weight: 505.71 g/mol
• Exact Mass: 505.22
• IUPAC Name: N-[(2S)-5-(1H-imidazol-2-ylsulfanyl)-1-(4-methylpiperidin-1-yl)-1-oxopentan-2-yl]-3-methyl-1,2,3,4-tetrahydroquinoline-8-sulfonamide
• SMILES: CC1CCN(C(=O)[C@H](CCCSc2ncc[nH]2)NS(=O)(=O)c2cccc3c2NCC(C)C3)CC1
• InChI: InChI=1S/C24H35N5O3S2/c1-17-8-12-29(13-9-17)23(30)20(6-4-14-33-24-25-10-11-26-24)28-34(31,32)21-7-3-5-19-15-18(2)16-27-22(19)21/h3,5,7,10-11,17-18,20,27-28H,4,6,8-9,12-16H2,1-2H3,(H,25,26)/t18?,20-/m0/s1
• InChIKey: NBNQHSBNIPZZEJ-IJHRGXPZSA-N
• XLogP: 3.49
• TPSA: 107.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.71
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-5-(1H-imidazol-2-ylsulfanyl)-1-(4-methylpiperidin-1-yl)-1-oxopentan-2-yl]-3-methyl-1,2,3,4-tetrahydroquinoline-8-sulfonamide?

The IUPAC name of N-[(2S)-5-(1H-imidazol-2-ylsulfanyl)-1-(4-methylpiperidin-1-yl)-1-oxopentan-2-yl]-3-methyl-1,2,3,4-tetrahydroquinoline-8-sulfonamide (CID 18654097) is N-[(2S)-5-(1H-imidazol-2-ylsulfanyl)-1-(4-methylpiperidin-1-yl)-1-oxopentan-2-yl]-3-methyl-1,2,3,4-tetrahydroquinoline-8-sulfonamide.

What is the SMILES notation for N-[(2S)-5-(1H-imidazol-2-ylsulfanyl)-1-(4-methylpiperidin-1-yl)-1-oxopentan-2-yl]-3-methyl-1,2,3,4-tetrahydroquinoline-8-sulfonamide?

The canonical SMILES for N-[(2S)-5-(1H-imidazol-2-ylsulfanyl)-1-(4-methylpiperidin-1-yl)-1-oxopentan-2-yl]-3-methyl-1,2,3,4-tetrahydroquinoline-8-sulfonamide is CC1CCN(C(=O)[C@H](CCCSc2ncc[nH]2)NS(=O)(=O)c2cccc3c2NCC(C)C3)CC1.

What is the InChIKey of N-[(2S)-5-(1H-imidazol-2-ylsulfanyl)-1-(4-methylpiperidin-1-yl)-1-oxopentan-2-yl]-3-methyl-1,2,3,4-tetrahydroquinoline-8-sulfonamide?

The InChIKey is NBNQHSBNIPZZEJ-IJHRGXPZSA-N. The full InChI is InChI=1S/C24H35N5O3S2/c1-17-8-12-29(13-9-17)23(30)20(6-4-14-33-24-25-10-11-26-24)28-34(31,32)21-7-3-5-19-15-18(2)16-27-22(19)21/h3,5,7,10-11,17-18,20,27-28H,4,6,8-9,12-16H2,1-2H3,(H,25,26)/t18?,20-/m0/s1.

What are the key properties of N-[(2S)-5-(1H-imidazol-2-ylsulfanyl)-1-(4-methylpiperidin-1-yl)-1-oxopentan-2-yl]-3-methyl-1,2,3,4-tetrahydroquinoline-8-sulfonamide?

N-[(2S)-5-(1H-imidazol-2-ylsulfanyl)-1-(4-methylpiperidin-1-yl)-1-oxopentan-2-yl]-3-methyl-1,2,3,4-tetrahydroquinoline-8-sulfonamide has a molecular weight of 505.71 g/mol, XLogP of 3.49, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-5-(1H-imidazol-2-ylsulfanyl)-1-(4-methylpiperidin-1-yl)-1-oxopentan-2-yl]-3-methyl-1,2,3,4-tetrahydroquinoline-8-sulfonamide is sourced from PubChem (CID 18654097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).