N-[[(2S)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-4-ethylbenzenesulfonamide

C26H33ClN4O6S3 — CID 90967822

About N-[[(2S)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-4-ethylbenzenesulfonamide

N-[[(2S)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-4-ethylbenzenesulfonamide (PubChem CID 90967822) has the molecular formula C26H33ClN4O6S3 and a molecular weight of 629.23 g/mol. Its IUPAC name is N-[[(2S)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-4-ethylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-[[(2S)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-4-ethylbenzenesulfonamide
• PubChem CID: 90967822
• Molecular Formula: C26H33ClN4O6S3
• Molecular Weight: 629.23 g/mol
• Exact Mass: 628.13
• IUPAC Name: N-[[(2S)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-4-ethylbenzenesulfonamide
• SMILES: CCc1ccc(S(=O)(=O)NC[C@@H]2CCCN2C(=O)CN2CCC[C@H](NS(=O)(=O)C=Cc3ccc(Cl)s3)C2=O)cc1
• InChI: InChI=1S/C26H33ClN4O6S3/c1-2-19-7-10-22(11-8-19)40(36,37)28-17-20-5-3-15-31(20)25(32)18-30-14-4-6-23(26(30)33)29-39(34,35)16-13-21-9-12-24(27)38-21/h7-13,16,20,23,28-29H,2-6,14-15,17-18H2,1H3/t20-,23-/m0/s1
• InChIKey: MNFDPYCBQCFJKP-REWPJTCUSA-N
• XLogP: 2.81
• TPSA: 132.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.23
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-4-ethylbenzenesulfonamide?

The IUPAC name of N-[[(2S)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-4-ethylbenzenesulfonamide (CID 90967822) is N-[[(2S)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-4-ethylbenzenesulfonamide.

What is the SMILES notation for N-[[(2S)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-4-ethylbenzenesulfonamide?

The canonical SMILES for N-[[(2S)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-4-ethylbenzenesulfonamide is CCc1ccc(S(=O)(=O)NC[C@@H]2CCCN2C(=O)CN2CCC[C@H](NS(=O)(=O)C=Cc3ccc(Cl)s3)C2=O)cc1.

What is the InChIKey of N-[[(2S)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-4-ethylbenzenesulfonamide?

The InChIKey is MNFDPYCBQCFJKP-REWPJTCUSA-N. The full InChI is InChI=1S/C26H33ClN4O6S3/c1-2-19-7-10-22(11-8-19)40(36,37)28-17-20-5-3-15-31(20)25(32)18-30-14-4-6-23(26(30)33)29-39(34,35)16-13-21-9-12-24(27)38-21/h7-13,16,20,23,28-29H,2-6,14-15,17-18H2,1H3/t20-,23-/m0/s1.

What are the key properties of N-[[(2S)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-4-ethylbenzenesulfonamide?

N-[[(2S)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-4-ethylbenzenesulfonamide has a molecular weight of 629.23 g/mol, XLogP of 2.81, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2S)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-4-ethylbenzenesulfonamide is sourced from PubChem (CID 90967822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).