3-amino-6-chloro-5-[(3S)-4-[1-[[4-chloro-2-[2-(methanesulfonamido)ethyl]phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide

C26H38Cl2N8O3S — CID 58830353

About 3-amino-6-chloro-5-[(3S)-4-[1-[[4-chloro-2-[2-(methanesulfonamido)ethyl]phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide

3-amino-6-chloro-5-[(3S)-4-[1-[[4-chloro-2-[2-(methanesulfonamido)ethyl]phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide (PubChem CID 58830353) has the molecular formula C26H38Cl2N8O3S and a molecular weight of 613.62 g/mol. Its IUPAC name is 3-amino-6-chloro-5-[(3S)-4-[1-[[4-chloro-2-[2-(methanesulfonamido)ethyl]phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-amino-6-chloro-5-[(3S)-4-[1-[[4-chloro-2-[2-(methanesulfonamido)ethyl]phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide
• PubChem CID: 58830353
• Molecular Formula: C26H38Cl2N8O3S
• Molecular Weight: 613.62 g/mol
• Exact Mass: 612.22
• IUPAC Name: 3-amino-6-chloro-5-[(3S)-4-[1-[[4-chloro-2-[2-(methanesulfonamido)ethyl]phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide
• SMILES: CC[C@H]1CN(c2nc(N)c(C(N)=O)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2CCNS(C)(=O)=O)CC1
• InChI: InChI=1S/C26H38Cl2N8O3S/c1-3-20-16-35(26-23(28)32-22(25(30)37)24(29)33-26)12-13-36(20)21-7-10-34(11-8-21)15-18-4-5-19(27)14-17(18)6-9-31-40(2,38)39/h4-5,14,20-21,31H,3,6-13,15-16H2,1-2H3,(H2,29,33)(H2,30,37)/t20-/m0/s1
• InChIKey: KOPIHUVKOGOYEG-FQEVSTJZSA-N
• XLogP: 2.12
• TPSA: 150.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.62
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-chloro-5-[(3S)-4-[1-[[4-chloro-2-[2-(methanesulfonamido)ethyl]phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide?

The IUPAC name of 3-amino-6-chloro-5-[(3S)-4-[1-[[4-chloro-2-[2-(methanesulfonamido)ethyl]phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide (CID 58830353) is 3-amino-6-chloro-5-[(3S)-4-[1-[[4-chloro-2-[2-(methanesulfonamido)ethyl]phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide.

What is the SMILES notation for 3-amino-6-chloro-5-[(3S)-4-[1-[[4-chloro-2-[2-(methanesulfonamido)ethyl]phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide?

The canonical SMILES for 3-amino-6-chloro-5-[(3S)-4-[1-[[4-chloro-2-[2-(methanesulfonamido)ethyl]phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide is CC[C@H]1CN(c2nc(N)c(C(N)=O)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2CCNS(C)(=O)=O)CC1.

What is the InChIKey of 3-amino-6-chloro-5-[(3S)-4-[1-[[4-chloro-2-[2-(methanesulfonamido)ethyl]phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide?

The InChIKey is KOPIHUVKOGOYEG-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H38Cl2N8O3S/c1-3-20-16-35(26-23(28)32-22(25(30)37)24(29)33-26)12-13-36(20)21-7-10-34(11-8-21)15-18-4-5-19(27)14-17(18)6-9-31-40(2,38)39/h4-5,14,20-21,31H,3,6-13,15-16H2,1-2H3,(H2,29,33)(H2,30,37)/t20-/m0/s1.

What are the key properties of 3-amino-6-chloro-5-[(3S)-4-[1-[[4-chloro-2-[2-(methanesulfonamido)ethyl]phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide?

3-amino-6-chloro-5-[(3S)-4-[1-[[4-chloro-2-[2-(methanesulfonamido)ethyl]phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide has a molecular weight of 613.62 g/mol, XLogP of 2.12, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-6-chloro-5-[(3S)-4-[1-[[4-chloro-2-[2-(methanesulfonamido)ethyl]phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 58830353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).