8-chloro-12,12,17-trimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;2,6-dichloro-N-[[6-[4-(3,3-dimethylcyclopentyl)butan-2-ylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide

C43H54Cl3N9O6S2 — CID 159877392

About 8-chloro-12,12,17-trimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;2,6-dichloro-N-[[6-[4-(3,3-dimethylcyclopentyl)butan-2-ylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide

8-chloro-12,12,17-trimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;2,6-dichloro-N-[[6-[4-(3,3-dimethylcyclopentyl)butan-2-ylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide (PubChem CID 159877392) has the molecular formula C43H54Cl3N9O6S2 and a molecular weight of 963.45 g/mol. Its IUPAC name is 8-chloro-12,12,17-trimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;2,6-dichloro-N-[[6-[4-(3,3-dimethylcyclopentyl)butan-2-ylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 8-chloro-12,12,17-trimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;2,6-dichloro-N-[[6-[4-(3,3-dimethylcyclopentyl)butan-2-ylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide
• PubChem CID: 159877392
• Molecular Formula: C43H54Cl3N9O6S2
• Molecular Weight: 963.45 g/mol
• Exact Mass: 961.27
• IUPAC Name: 8-chloro-12,12,17-trimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;2,6-dichloro-N-[[6-[4-(3,3-dimethylcyclopentyl)butan-2-ylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide
• SMILES: CC(CCC1CCC(C)(C)C1)Nc1cccc(S(=O)(=O)NC(=O)c2ccc(Cl)nc2Cl)n1.CC1CCC2CN(c3nc(Cl)ccc3C(=O)NS(=O)(=O)c3cccc(n3)N1)C(C)(C)C2
• InChI: InChI=1S/C22H28Cl2N4O3S.C21H26ClN5O3S/c1-14(7-8-15-11-12-22(2,3)13-15)25-18-5-4-6-19(27-18)32(30,31)28-21(29)16-9-10-17(23)26-20(16)24;1-13-7-8-14-11-21(2,3)27(12-14)19-15(9-10-16(22)24-19)20(28)26-31(29,30)18-6-4-5-17(23-13)25-18/h4-6,9-10,14-15H,7-8,11-13H2,1-3H3,(H,25,27)(H,28,29);4-6,9-10,13-14H,7-8,11-12H2,1-3H3,(H,23,25)(H,26,28)
• InChIKey: NTBVXTCGXZMFBJ-UHFFFAOYSA-N
• XLogP: 8.76
• TPSA: 205.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	963.45
LogP ≤ 5	8.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-chloro-12,12,17-trimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;2,6-dichloro-N-[[6-[4-(3,3-dimethylcyclopentyl)butan-2-ylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide?

The IUPAC name of 8-chloro-12,12,17-trimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;2,6-dichloro-N-[[6-[4-(3,3-dimethylcyclopentyl)butan-2-ylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide (CID 159877392) is 8-chloro-12,12,17-trimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;2,6-dichloro-N-[[6-[4-(3,3-dimethylcyclopentyl)butan-2-ylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide.

What is the SMILES notation for 8-chloro-12,12,17-trimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;2,6-dichloro-N-[[6-[4-(3,3-dimethylcyclopentyl)butan-2-ylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide?

The canonical SMILES for 8-chloro-12,12,17-trimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;2,6-dichloro-N-[[6-[4-(3,3-dimethylcyclopentyl)butan-2-ylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide is CC(CCC1CCC(C)(C)C1)Nc1cccc(S(=O)(=O)NC(=O)c2ccc(Cl)nc2Cl)n1.CC1CCC2CN(c3nc(Cl)ccc3C(=O)NS(=O)(=O)c3cccc(n3)N1)C(C)(C)C2.

What is the InChIKey of 8-chloro-12,12,17-trimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;2,6-dichloro-N-[[6-[4-(3,3-dimethylcyclopentyl)butan-2-ylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide?

The InChIKey is NTBVXTCGXZMFBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28Cl2N4O3S.C21H26ClN5O3S/c1-14(7-8-15-11-12-22(2,3)13-15)25-18-5-4-6-19(27-18)32(30,31)28-21(29)16-9-10-17(23)26-20(16)24;1-13-7-8-14-11-21(2,3)27(12-14)19-15(9-10-16(22)24-19)20(28)26-31(29,30)18-6-4-5-17(23-13)25-18/h4-6,9-10,14-15H,7-8,11-13H2,1-3H3,(H,25,27)(H,28,29);4-6,9-10,13-14H,7-8,11-12H2,1-3H3,(H,23,25)(H,26,28).

What are the key properties of 8-chloro-12,12,17-trimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;2,6-dichloro-N-[[6-[4-(3,3-dimethylcyclopentyl)butan-2-ylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide?

8-chloro-12,12,17-trimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;2,6-dichloro-N-[[6-[4-(3,3-dimethylcyclopentyl)butan-2-ylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide has a molecular weight of 963.45 g/mol, XLogP of 8.76, 8 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-12,12,17-trimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;2,6-dichloro-N-[[6-[4-(3,3-dimethylcyclopentyl)butan-2-ylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide is sourced from PubChem (CID 159877392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).