1-[(2S)-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]propanoyl]-N,N-diethylpiperidine-3-carboxamide

C27H35ClN4O5S — CID 69331514

About 1-[(2S)-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]propanoyl]-N,N-diethylpiperidine-3-carboxamide

1-[(2S)-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]propanoyl]-N,N-diethylpiperidine-3-carboxamide (PubChem CID 69331514) has the molecular formula C27H35ClN4O5S and a molecular weight of 563.12 g/mol. Its IUPAC name is 1-[(2S)-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]propanoyl]-N,N-diethylpiperidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(2S)-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]propanoyl]-N,N-diethylpiperidine-3-carboxamide
• PubChem CID: 69331514
• Molecular Formula: C27H35ClN4O5S
• Molecular Weight: 563.12 g/mol
• Exact Mass: 562.20
• IUPAC Name: 1-[(2S)-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]propanoyl]-N,N-diethylpiperidine-3-carboxamide
• SMILES: CCN(CC)C(=O)C1CCCN(C(=O)[C@H](C)N2CC[C@H](NS(=O)(=O)c3ccc4cc(Cl)ccc4c3)C2=O)C1
• InChI: InChI=1S/C27H35ClN4O5S/c1-4-30(5-2)26(34)21-7-6-13-31(17-21)25(33)18(3)32-14-12-24(27(32)35)29-38(36,37)23-11-9-19-15-22(28)10-8-20(19)16-23/h8-11,15-16,18,21,24,29H,4-7,12-14,17H2,1-3H3/t18-,21?,24-/m0/s1
• InChIKey: KIYKBOMMKOUPBG-HIHYIXDKSA-N
• XLogP: 2.87
• TPSA: 107.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.12
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]propanoyl]-N,N-diethylpiperidine-3-carboxamide?

The IUPAC name of 1-[(2S)-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]propanoyl]-N,N-diethylpiperidine-3-carboxamide (CID 69331514) is 1-[(2S)-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]propanoyl]-N,N-diethylpiperidine-3-carboxamide.

What is the SMILES notation for 1-[(2S)-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]propanoyl]-N,N-diethylpiperidine-3-carboxamide?

The canonical SMILES for 1-[(2S)-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]propanoyl]-N,N-diethylpiperidine-3-carboxamide is CCN(CC)C(=O)C1CCCN(C(=O)[C@H](C)N2CC[C@H](NS(=O)(=O)c3ccc4cc(Cl)ccc4c3)C2=O)C1.

What is the InChIKey of 1-[(2S)-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]propanoyl]-N,N-diethylpiperidine-3-carboxamide?

The InChIKey is KIYKBOMMKOUPBG-HIHYIXDKSA-N. The full InChI is InChI=1S/C27H35ClN4O5S/c1-4-30(5-2)26(34)21-7-6-13-31(17-21)25(33)18(3)32-14-12-24(27(32)35)29-38(36,37)23-11-9-19-15-22(28)10-8-20(19)16-23/h8-11,15-16,18,21,24,29H,4-7,12-14,17H2,1-3H3/t18-,21?,24-/m0/s1.

What are the key properties of 1-[(2S)-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]propanoyl]-N,N-diethylpiperidine-3-carboxamide?

1-[(2S)-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]propanoyl]-N,N-diethylpiperidine-3-carboxamide has a molecular weight of 563.12 g/mol, XLogP of 2.87, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]propanoyl]-N,N-diethylpiperidine-3-carboxamide is sourced from PubChem (CID 69331514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).