2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[2-[(2S)-2-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]ethenesulfonamide

C23H34ClN5O4S2 — CID 91258591

About 2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[2-[(2S)-2-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]ethenesulfonamide

2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[2-[(2S)-2-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]ethenesulfonamide (PubChem CID 91258591) has the molecular formula C23H34ClN5O4S2 and a molecular weight of 544.14 g/mol. Its IUPAC name is 2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[2-[(2S)-2-[(4-methylpiperazin-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-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]ethenesulfonamide
• PubChem CID: 91258591
• Molecular Formula: C23H34ClN5O4S2
• Molecular Weight: 544.14 g/mol
• Exact Mass: 543.17
• IUPAC Name: 2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[2-[(2S)-2-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]ethenesulfonamide
• SMILES: CN1CCN(C[C@@H]2CCCN2C(=O)CN2CCC[C@H](NS(=O)(=O)C=Cc3ccc(Cl)s3)C2=O)CC1
• InChI: InChI=1S/C23H34ClN5O4S2/c1-26-11-13-27(14-12-26)16-18-4-2-10-29(18)22(30)17-28-9-3-5-20(23(28)31)25-35(32,33)15-8-19-6-7-21(24)34-19/h6-8,15,18,20,25H,2-5,9-14,16-17H2,1H3/t18-,20-/m0/s1
• InChIKey: ZCBIVMXOWXNQSJ-ICSRJNTNSA-N
• XLogP: 1.52
• TPSA: 93.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.14
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[2-[(2S)-2-[(4-methylpiperazin-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-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]ethenesulfonamide (CID 91258591) is 2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[2-[(2S)-2-[(4-methylpiperazin-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-[(4-methylpiperazin-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-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]ethenesulfonamide is CN1CCN(C[C@@H]2CCCN2C(=O)CN2CCC[C@H](NS(=O)(=O)C=Cc3ccc(Cl)s3)C2=O)CC1.

What is the InChIKey of 2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[2-[(2S)-2-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]ethenesulfonamide?

The InChIKey is ZCBIVMXOWXNQSJ-ICSRJNTNSA-N. The full InChI is InChI=1S/C23H34ClN5O4S2/c1-26-11-13-27(14-12-26)16-18-4-2-10-29(18)22(30)17-28-9-3-5-20(23(28)31)25-35(32,33)15-8-19-6-7-21(24)34-19/h6-8,15,18,20,25H,2-5,9-14,16-17H2,1H3/t18-,20-/m0/s1.

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

2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[2-[(2S)-2-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]ethenesulfonamide has a molecular weight of 544.14 g/mol, XLogP of 1.52, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[2-[(2S)-2-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]ethenesulfonamide is sourced from PubChem (CID 91258591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).