4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[3-(1-cyclopropylimino-1-oxo-1,4-thiazinan-4-yl)propyl]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

C49H57ClN8O7S2 — CID 158659667

About 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[3-(1-cyclopropylimino-1-oxo-1,4-thiazinan-4-yl)propyl]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[3-(1-cyclopropylimino-1-oxo-1,4-thiazinan-4-yl)propyl]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 158659667) has the molecular formula C49H57ClN8O7S2 and a molecular weight of 969.63 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[3-(1-cyclopropylimino-1-oxo-1,4-thiazinan-4-yl)propyl]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

Molecular Properties

• Compound Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[3-(1-cyclopropylimino-1-oxo-1,4-thiazinan-4-yl)propyl]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 158659667
• Molecular Formula: C49H57ClN8O7S2
• Molecular Weight: 969.63 g/mol
• Exact Mass: 968.35
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[3-(1-cyclopropylimino-1-oxo-1,4-thiazinan-4-yl)propyl]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(CCCN5CCS(=O)(=NC6CC6)CC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C49H57ClN8O7S2/c1-49(2)17-15-37(44(31-49)34-5-8-38(50)9-6-34)33-56-20-22-57(23-21-56)40-12-14-43(46(29-40)65-41-28-36-16-18-51-47(36)52-32-41)48(59)54-67(63,64)42-13-7-35(45(30-42)58(60)61)4-3-19-55-24-26-66(62,27-25-55)53-39-10-11-39/h5-9,12-14,16,18,28-30,32,39H,3-4,10-11,15,17,19-27,31,33H2,1-2H3,(H,51,52)(H,54,59)
• InChIKey: ICPCXIRVOQCRCQ-UHFFFAOYSA-N
• XLogP: 8.70
• TPSA: 183.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	969.63
LogP ≤ 5	8.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[3-(1-cyclopropylimino-1-oxo-1,4-thiazinan-4-yl)propyl]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The IUPAC name of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[3-(1-cyclopropylimino-1-oxo-1,4-thiazinan-4-yl)propyl]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 158659667) is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[3-(1-cyclopropylimino-1-oxo-1,4-thiazinan-4-yl)propyl]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

What is the SMILES notation for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[3-(1-cyclopropylimino-1-oxo-1,4-thiazinan-4-yl)propyl]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[3-(1-cyclopropylimino-1-oxo-1,4-thiazinan-4-yl)propyl]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(CCCN5CCS(=O)(=NC6CC6)CC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1.

What is the InChIKey of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[3-(1-cyclopropylimino-1-oxo-1,4-thiazinan-4-yl)propyl]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The InChIKey is ICPCXIRVOQCRCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H57ClN8O7S2/c1-49(2)17-15-37(44(31-49)34-5-8-38(50)9-6-34)33-56-20-22-57(23-21-56)40-12-14-43(46(29-40)65-41-28-36-16-18-51-47(36)52-32-41)48(59)54-67(63,64)42-13-7-35(45(30-42)58(60)61)4-3-19-55-24-26-66(62,27-25-55)53-39-10-11-39/h5-9,12-14,16,18,28-30,32,39H,3-4,10-11,15,17,19-27,31,33H2,1-2H3,(H,51,52)(H,54,59).

What are the key properties of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[3-(1-cyclopropylimino-1-oxo-1,4-thiazinan-4-yl)propyl]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[3-(1-cyclopropylimino-1-oxo-1,4-thiazinan-4-yl)propyl]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 969.63 g/mol, XLogP of 8.70, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[3-(1-cyclopropylimino-1-oxo-1,4-thiazinan-4-yl)propyl]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 158659667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).