N-[[(2S)-1-[2-[3-[(5-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]propanamide

C23H29ClN4O5S2 — CID 58783209

About N-[[(2S)-1-[2-[3-[(5-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]propanamide

N-[[(2S)-1-[2-[3-[(5-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]propanamide (PubChem CID 58783209) has the molecular formula C23H29ClN4O5S2 and a molecular weight of 541.10 g/mol. Its IUPAC name is N-[[(2S)-1-[2-[3-[(5-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]propanamide.

Molecular Properties

• Compound Name: N-[[(2S)-1-[2-[3-[(5-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]propanamide
• PubChem CID: 58783209
• Molecular Formula: C23H29ClN4O5S2
• Molecular Weight: 541.10 g/mol
• Exact Mass: 540.13
• IUPAC Name: N-[[(2S)-1-[2-[3-[(5-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]propanamide
• SMILES: CCC(=O)NC[C@@H]1CCCN1C(=O)CN1CCCC(NS(=O)(=O)c2cc3cc(Cl)ccc3s2)C1=O
• InChI: InChI=1S/C23H29ClN4O5S2/c1-2-20(29)25-13-17-5-3-10-28(17)21(30)14-27-9-4-6-18(23(27)31)26-35(32,33)22-12-15-11-16(24)7-8-19(15)34-22/h7-8,11-12,17-18,26H,2-6,9-10,13-14H2,1H3,(H,25,29)/t17-,18?/m0/s1
• InChIKey: XJOLYODQIHRPHN-ZENAZSQFSA-N
• XLogP: 2.34
• TPSA: 115.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.10
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-1-[2-[3-[(5-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]propanamide?

The IUPAC name of N-[[(2S)-1-[2-[3-[(5-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]propanamide (CID 58783209) is N-[[(2S)-1-[2-[3-[(5-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]propanamide.

What is the SMILES notation for N-[[(2S)-1-[2-[3-[(5-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]propanamide?

The canonical SMILES for N-[[(2S)-1-[2-[3-[(5-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]propanamide is CCC(=O)NC[C@@H]1CCCN1C(=O)CN1CCCC(NS(=O)(=O)c2cc3cc(Cl)ccc3s2)C1=O.

What is the InChIKey of N-[[(2S)-1-[2-[3-[(5-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]propanamide?

The InChIKey is XJOLYODQIHRPHN-ZENAZSQFSA-N. The full InChI is InChI=1S/C23H29ClN4O5S2/c1-2-20(29)25-13-17-5-3-10-28(17)21(30)14-27-9-4-6-18(23(27)31)26-35(32,33)22-12-15-11-16(24)7-8-19(15)34-22/h7-8,11-12,17-18,26H,2-6,9-10,13-14H2,1H3,(H,25,29)/t17-,18?/m0/s1.

What are the key properties of N-[[(2S)-1-[2-[3-[(5-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]propanamide?

N-[[(2S)-1-[2-[3-[(5-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]propanamide has a molecular weight of 541.10 g/mol, XLogP of 2.34, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2S)-1-[2-[3-[(5-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]propanamide is sourced from PubChem (CID 58783209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).