2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[2-[(2S)-2-[(3-methylsulfonylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]ethenesulfonamide

C23H33ClN4O6S3 — CID 91137309

About 2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[2-[(2S)-2-[(3-methylsulfonylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]ethenesulfonamide

2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[2-[(2S)-2-[(3-methylsulfonylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]ethenesulfonamide (PubChem CID 91137309) has the molecular formula C23H33ClN4O6S3 and a molecular weight of 593.19 g/mol. Its IUPAC name is 2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[2-[(2S)-2-[(3-methylsulfonylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]ethenesulfonamide.

Molecular Properties

• Compound Name: 2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[2-[(2S)-2-[(3-methylsulfonylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]ethenesulfonamide
• PubChem CID: 91137309
• Molecular Formula: C23H33ClN4O6S3
• Molecular Weight: 593.19 g/mol
• Exact Mass: 592.13
• IUPAC Name: 2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[2-[(2S)-2-[(3-methylsulfonylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]ethenesulfonamide
• SMILES: CS(=O)(=O)C1CCN(C[C@@H]2CCCN2C(=O)CN2CCC[C@H](NS(=O)(=O)C=Cc3ccc(Cl)s3)C2=O)C1
• InChI: InChI=1S/C23H33ClN4O6S3/c1-36(31,32)19-8-12-26(15-19)14-17-4-2-11-28(17)22(29)16-27-10-3-5-20(23(27)30)25-37(33,34)13-9-18-6-7-21(24)35-18/h6-7,9,13,17,19-20,25H,2-5,8,10-12,14-16H2,1H3/t17-,19?,20-/m0/s1
• InChIKey: ZHCRIOAUJNPZTF-SPFPWHRZSA-N
• XLogP: 1.39
• TPSA: 124.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.19
LogP ≤ 5	1.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[2-[(2S)-2-[(3-methylsulfonylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]ethenesulfonamide?

The IUPAC name of 2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[2-[(2S)-2-[(3-methylsulfonylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]ethenesulfonamide (CID 91137309) is 2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[2-[(2S)-2-[(3-methylsulfonylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]ethenesulfonamide.

What is the SMILES notation for 2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[2-[(2S)-2-[(3-methylsulfonylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]ethenesulfonamide?

The canonical SMILES for 2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[2-[(2S)-2-[(3-methylsulfonylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]ethenesulfonamide is CS(=O)(=O)C1CCN(C[C@@H]2CCCN2C(=O)CN2CCC[C@H](NS(=O)(=O)C=Cc3ccc(Cl)s3)C2=O)C1.

What is the InChIKey of 2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[2-[(2S)-2-[(3-methylsulfonylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]ethenesulfonamide?

The InChIKey is ZHCRIOAUJNPZTF-SPFPWHRZSA-N. The full InChI is InChI=1S/C23H33ClN4O6S3/c1-36(31,32)19-8-12-26(15-19)14-17-4-2-11-28(17)22(29)16-27-10-3-5-20(23(27)30)25-37(33,34)13-9-18-6-7-21(24)35-18/h6-7,9,13,17,19-20,25H,2-5,8,10-12,14-16H2,1H3/t17-,19?,20-/m0/s1.

What are the key properties of 2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[2-[(2S)-2-[(3-methylsulfonylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]ethenesulfonamide?

2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[2-[(2S)-2-[(3-methylsulfonylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]ethenesulfonamide has a molecular weight of 593.19 g/mol, XLogP of 1.39, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[2-[(2S)-2-[(3-methylsulfonylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]ethenesulfonamide is sourced from PubChem (CID 91137309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).