8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,19,24-pentazatetracyclo[18.3.1.05,10.011,15]tetracosa-1(23),5(10),6,8,20(24),21-hexaen-4-one;2,6-dichloro-N-[[6-[3-(5,5-dimethylpyrrolidin-2-yl)propylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;hydrochloride

C40H50Cl4N10O6S2 — CID 158698585

About 8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,19,24-pentazatetracyclo[18.3.1.05,10.011,15]tetracosa-1(23),5(10),6,8,20(24),21-hexaen-4-one;2,6-dichloro-N-[[6-[3-(5,5-dimethylpyrrolidin-2-yl)propylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;hydrochloride

8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,19,24-pentazatetracyclo[18.3.1.05,10.011,15]tetracosa-1(23),5(10),6,8,20(24),21-hexaen-4-one;2,6-dichloro-N-[[6-[3-(5,5-dimethylpyrrolidin-2-yl)propylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;hydrochloride (PubChem CID 158698585) has the molecular formula C40H50Cl4N10O6S2 and a molecular weight of 972.85 g/mol. Its IUPAC name is 8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,19,24-pentazatetracyclo[18.3.1.05,10.011,15]tetracosa-1(23),5(10),6,8,20(24),21-hexaen-4-one;2,6-dichloro-N-[[6-[3-(5,5-dimethylpyrrolidin-2-yl)propylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: 8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,19,24-pentazatetracyclo[18.3.1.05,10.011,15]tetracosa-1(23),5(10),6,8,20(24),21-hexaen-4-one;2,6-dichloro-N-[[6-[3-(5,5-dimethylpyrrolidin-2-yl)propylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;hydrochloride
• PubChem CID: 158698585
• Molecular Formula: C40H50Cl4N10O6S2
• Molecular Weight: 972.85 g/mol
• Exact Mass: 970.21
• IUPAC Name: 8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,19,24-pentazatetracyclo[18.3.1.05,10.011,15]tetracosa-1(23),5(10),6,8,20(24),21-hexaen-4-one;2,6-dichloro-N-[[6-[3-(5,5-dimethylpyrrolidin-2-yl)propylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;hydrochloride
• SMILES: CC1(C)CCC(CCCNc2cccc(S(=O)(=O)NC(=O)c3ccc(Cl)nc3Cl)n2)N1.CC1(C)CCC2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(Cl)nc3N21.Cl
• InChI: InChI=1S/C20H25Cl2N5O3S.C20H24ClN5O3S.ClH/c1-20(2)11-10-13(26-20)5-4-12-23-16-6-3-7-17(25-16)31(29,30)27-19(28)14-8-9-15(21)24-18(14)22;1-20(2)11-10-13-5-4-12-22-16-6-3-7-17(24-16)30(28,29)25-19(27)14-8-9-15(21)23-18(14)26(13)20;/h3,6-9,13,26H,4-5,10-12H2,1-2H3,(H,23,25)(H,27,28);3,6-9,13H,4-5,10-12H2,1-2H3,(H,22,24)(H,25,27);1H
• InChIKey: OWHJZZNTARZAIO-UHFFFAOYSA-N
• XLogP: 7.25
• TPSA: 217.37 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	972.85
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,19,24-pentazatetracyclo[18.3.1.05,10.011,15]tetracosa-1(23),5(10),6,8,20(24),21-hexaen-4-one;2,6-dichloro-N-[[6-[3-(5,5-dimethylpyrrolidin-2-yl)propylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;hydrochloride?

The IUPAC name of 8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,19,24-pentazatetracyclo[18.3.1.05,10.011,15]tetracosa-1(23),5(10),6,8,20(24),21-hexaen-4-one;2,6-dichloro-N-[[6-[3-(5,5-dimethylpyrrolidin-2-yl)propylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;hydrochloride (CID 158698585) is 8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,19,24-pentazatetracyclo[18.3.1.05,10.011,15]tetracosa-1(23),5(10),6,8,20(24),21-hexaen-4-one;2,6-dichloro-N-[[6-[3-(5,5-dimethylpyrrolidin-2-yl)propylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;hydrochloride.

What is the SMILES notation for 8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,19,24-pentazatetracyclo[18.3.1.05,10.011,15]tetracosa-1(23),5(10),6,8,20(24),21-hexaen-4-one;2,6-dichloro-N-[[6-[3-(5,5-dimethylpyrrolidin-2-yl)propylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;hydrochloride?

The canonical SMILES for 8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,19,24-pentazatetracyclo[18.3.1.05,10.011,15]tetracosa-1(23),5(10),6,8,20(24),21-hexaen-4-one;2,6-dichloro-N-[[6-[3-(5,5-dimethylpyrrolidin-2-yl)propylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;hydrochloride is CC1(C)CCC(CCCNc2cccc(S(=O)(=O)NC(=O)c3ccc(Cl)nc3Cl)n2)N1.CC1(C)CCC2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(Cl)nc3N21.Cl.

What is the InChIKey of 8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,19,24-pentazatetracyclo[18.3.1.05,10.011,15]tetracosa-1(23),5(10),6,8,20(24),21-hexaen-4-one;2,6-dichloro-N-[[6-[3-(5,5-dimethylpyrrolidin-2-yl)propylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;hydrochloride?

The InChIKey is OWHJZZNTARZAIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25Cl2N5O3S.C20H24ClN5O3S.ClH/c1-20(2)11-10-13(26-20)5-4-12-23-16-6-3-7-17(25-16)31(29,30)27-19(28)14-8-9-15(21)24-18(14)22;1-20(2)11-10-13-5-4-12-22-16-6-3-7-17(24-16)30(28,29)25-19(27)14-8-9-15(21)23-18(14)26(13)20;/h3,6-9,13,26H,4-5,10-12H2,1-2H3,(H,23,25)(H,27,28);3,6-9,13H,4-5,10-12H2,1-2H3,(H,22,24)(H,25,27);1H.

What are the key properties of 8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,19,24-pentazatetracyclo[18.3.1.05,10.011,15]tetracosa-1(23),5(10),6,8,20(24),21-hexaen-4-one;2,6-dichloro-N-[[6-[3-(5,5-dimethylpyrrolidin-2-yl)propylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;hydrochloride?

8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,19,24-pentazatetracyclo[18.3.1.05,10.011,15]tetracosa-1(23),5(10),6,8,20(24),21-hexaen-4-one;2,6-dichloro-N-[[6-[3-(5,5-dimethylpyrrolidin-2-yl)propylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;hydrochloride has a molecular weight of 972.85 g/mol, XLogP of 7.25, 8 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,19,24-pentazatetracyclo[18.3.1.05,10.011,15]tetracosa-1(23),5(10),6,8,20(24),21-hexaen-4-one;2,6-dichloro-N-[[6-[3-(5,5-dimethylpyrrolidin-2-yl)propylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;hydrochloride is sourced from PubChem (CID 158698585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).