(4aS)-N-[[6-chloro-1,1-dioxo-2-(2-phenylsulfanylethyl)-3,4-dihydro-1λ6,2,4-benzothiadiazin-7-yl]sulfonyl]-3-[(2-phenylphenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxamide

C41H40ClN5O5S3 — CID 68813833

About (4aS)-N-[[6-chloro-1,1-dioxo-2-(2-phenylsulfanylethyl)-3,4-dihydro-1λ6,2,4-benzothiadiazin-7-yl]sulfonyl]-3-[(2-phenylphenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxamide

(4aS)-N-[[6-chloro-1,1-dioxo-2-(2-phenylsulfanylethyl)-3,4-dihydro-1λ6,2,4-benzothiadiazin-7-yl]sulfonyl]-3-[(2-phenylphenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxamide (PubChem CID 68813833) has the molecular formula C41H40ClN5O5S3 and a molecular weight of 814.46 g/mol. Its IUPAC name is (4aS)-N-[[6-chloro-1,1-dioxo-2-(2-phenylsulfanylethyl)-3,4-dihydro-1λ6,2,4-benzothiadiazin-7-yl]sulfonyl]-3-[(2-phenylphenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxamide.

Molecular Properties

• Compound Name: (4aS)-N-[[6-chloro-1,1-dioxo-2-(2-phenylsulfanylethyl)-3,4-dihydro-1λ6,2,4-benzothiadiazin-7-yl]sulfonyl]-3-[(2-phenylphenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxamide
• PubChem CID: 68813833
• Molecular Formula: C41H40ClN5O5S3
• Molecular Weight: 814.46 g/mol
• Exact Mass: 813.19
• IUPAC Name: (4aS)-N-[[6-chloro-1,1-dioxo-2-(2-phenylsulfanylethyl)-3,4-dihydro-1λ6,2,4-benzothiadiazin-7-yl]sulfonyl]-3-[(2-phenylphenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxamide
• SMILES: O=C(NS(=O)(=O)c1cc2c(cc1Cl)NCN(CCSc1ccccc1)S2(=O)=O)c1ccc2c(c1)CC[C@H]1CN(Cc3ccccc3-c3ccccc3)CCN21
• InChI: InChI=1S/C41H40ClN5O5S3/c42-36-24-37-40(55(51,52)46(28-43-37)21-22-53-34-12-5-2-6-13-34)25-39(36)54(49,50)44-41(48)31-16-18-38-30(23-31)15-17-33-27-45(19-20-47(33)38)26-32-11-7-8-14-35(32)29-9-3-1-4-10-29/h1-14,16,18,23-25,33,43H,15,17,19-22,26-28H2,(H,44,48)/t33-/m0/s1
• InChIKey: CPZQVXLNBCNIDT-XIFFEERXSA-N
• XLogP: 6.93
• TPSA: 119.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.46
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (4aS)-N-[[6-chloro-1,1-dioxo-2-(2-phenylsulfanylethyl)-3,4-dihydro-1λ6,2,4-benzothiadiazin-7-yl]sulfonyl]-3-[(2-phenylphenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxamide?

The IUPAC name of (4aS)-N-[[6-chloro-1,1-dioxo-2-(2-phenylsulfanylethyl)-3,4-dihydro-1λ6,2,4-benzothiadiazin-7-yl]sulfonyl]-3-[(2-phenylphenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxamide (CID 68813833) is (4aS)-N-[[6-chloro-1,1-dioxo-2-(2-phenylsulfanylethyl)-3,4-dihydro-1λ6,2,4-benzothiadiazin-7-yl]sulfonyl]-3-[(2-phenylphenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxamide.

What is the SMILES notation for (4aS)-N-[[6-chloro-1,1-dioxo-2-(2-phenylsulfanylethyl)-3,4-dihydro-1λ6,2,4-benzothiadiazin-7-yl]sulfonyl]-3-[(2-phenylphenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxamide?

The canonical SMILES for (4aS)-N-[[6-chloro-1,1-dioxo-2-(2-phenylsulfanylethyl)-3,4-dihydro-1λ6,2,4-benzothiadiazin-7-yl]sulfonyl]-3-[(2-phenylphenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxamide is O=C(NS(=O)(=O)c1cc2c(cc1Cl)NCN(CCSc1ccccc1)S2(=O)=O)c1ccc2c(c1)CC[C@H]1CN(Cc3ccccc3-c3ccccc3)CCN21.

What is the InChIKey of (4aS)-N-[[6-chloro-1,1-dioxo-2-(2-phenylsulfanylethyl)-3,4-dihydro-1λ6,2,4-benzothiadiazin-7-yl]sulfonyl]-3-[(2-phenylphenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxamide?

The InChIKey is CPZQVXLNBCNIDT-XIFFEERXSA-N. The full InChI is InChI=1S/C41H40ClN5O5S3/c42-36-24-37-40(55(51,52)46(28-43-37)21-22-53-34-12-5-2-6-13-34)25-39(36)54(49,50)44-41(48)31-16-18-38-30(23-31)15-17-33-27-45(19-20-47(33)38)26-32-11-7-8-14-35(32)29-9-3-1-4-10-29/h1-14,16,18,23-25,33,43H,15,17,19-22,26-28H2,(H,44,48)/t33-/m0/s1.

What are the key properties of (4aS)-N-[[6-chloro-1,1-dioxo-2-(2-phenylsulfanylethyl)-3,4-dihydro-1λ6,2,4-benzothiadiazin-7-yl]sulfonyl]-3-[(2-phenylphenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxamide?

(4aS)-N-[[6-chloro-1,1-dioxo-2-(2-phenylsulfanylethyl)-3,4-dihydro-1λ6,2,4-benzothiadiazin-7-yl]sulfonyl]-3-[(2-phenylphenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxamide has a molecular weight of 814.46 g/mol, XLogP of 6.93, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS)-N-[[6-chloro-1,1-dioxo-2-(2-phenylsulfanylethyl)-3,4-dihydro-1λ6,2,4-benzothiadiazin-7-yl]sulfonyl]-3-[(2-phenylphenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxamide is sourced from PubChem (CID 68813833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).