4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(2R)-3-(1-isocyanoimino-1-methylidene-1,4-thiazinan-4-yl)-2-methylpropyl]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

C49H56ClN9O6S2 — CID 159721220

About 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(2R)-3-(1-isocyanoimino-1-methylidene-1,4-thiazinan-4-yl)-2-methylpropyl]-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-[(2R)-3-(1-isocyanoimino-1-methylidene-1,4-thiazinan-4-yl)-2-methylpropyl]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 159721220) has the molecular formula C49H56ClN9O6S2 and a molecular weight of 966.63 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(2R)-3-(1-isocyanoimino-1-methylidene-1,4-thiazinan-4-yl)-2-methylpropyl]-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-[(2R)-3-(1-isocyanoimino-1-methylidene-1,4-thiazinan-4-yl)-2-methylpropyl]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 159721220
• Molecular Formula: C49H56ClN9O6S2
• Molecular Weight: 966.63 g/mol
• Exact Mass: 965.35
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(2R)-3-(1-isocyanoimino-1-methylidene-1,4-thiazinan-4-yl)-2-methylpropyl]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: [C-]#[N+]N=S1(=C)CCN(C[C@H](C)Cc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3cnc4[nH]ccc4c3)cc2[N+](=O)[O-])CC1
• InChI: InChI=1S/C49H56ClN9O6S2/c1-34(32-57-22-24-66(5,25-23-57)55-51-4)26-36-8-12-42(29-45(36)59(61)62)67(63,64)54-48(60)43-13-11-40(28-46(43)65-41-27-37-15-17-52-47(37)53-31-41)58-20-18-56(19-21-58)33-38-14-16-49(2,3)30-44(38)35-6-9-39(50)10-7-35/h6-13,15,17,27-29,31,34H,5,14,16,18-26,30,32-33H2,1-3H3,(H,52,53)(H,54,60)/t34-/m1/s1
• InChIKey: MLGPVDLJJCMKLA-UUWRZZSWSA-N
• XLogP: 8.92
• TPSA: 170.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	966.63
LogP ≤ 5	8.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', '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-[(2R)-3-(1-isocyanoimino-1-methylidene-1,4-thiazinan-4-yl)-2-methylpropyl]-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-[(2R)-3-(1-isocyanoimino-1-methylidene-1,4-thiazinan-4-yl)-2-methylpropyl]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 159721220) is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(2R)-3-(1-isocyanoimino-1-methylidene-1,4-thiazinan-4-yl)-2-methylpropyl]-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-[(2R)-3-(1-isocyanoimino-1-methylidene-1,4-thiazinan-4-yl)-2-methylpropyl]-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-[(2R)-3-(1-isocyanoimino-1-methylidene-1,4-thiazinan-4-yl)-2-methylpropyl]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is [C-]#[N+]N=S1(=C)CCN(C[C@H](C)Cc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3cnc4[nH]ccc4c3)cc2[N+](=O)[O-])CC1.

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

The InChIKey is MLGPVDLJJCMKLA-UUWRZZSWSA-N. The full InChI is InChI=1S/C49H56ClN9O6S2/c1-34(32-57-22-24-66(5,25-23-57)55-51-4)26-36-8-12-42(29-45(36)59(61)62)67(63,64)54-48(60)43-13-11-40(28-46(43)65-41-27-37-15-17-52-47(37)53-31-41)58-20-18-56(19-21-58)33-38-14-16-49(2,3)30-44(38)35-6-9-39(50)10-7-35/h6-13,15,17,27-29,31,34H,5,14,16,18-26,30,32-33H2,1-3H3,(H,52,53)(H,54,60)/t34-/m1/s1.

What are the key properties of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(2R)-3-(1-isocyanoimino-1-methylidene-1,4-thiazinan-4-yl)-2-methylpropyl]-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-[(2R)-3-(1-isocyanoimino-1-methylidene-1,4-thiazinan-4-yl)-2-methylpropyl]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 966.63 g/mol, XLogP of 8.92, 14 rotatable bonds, 2 hydrogen bond donors, and 11 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-[(2R)-3-(1-isocyanoimino-1-methylidene-1,4-thiazinan-4-yl)-2-methylpropyl]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 159721220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).