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

C49H57ClN8O7S2 — CID 146248878

About 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[1-(1-cyclopropylimino-1-oxothian-4-yl)ethylamino]-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-[1-(1-cyclopropylimino-1-oxothian-4-yl)ethylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 146248878) 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-[1-(1-cyclopropylimino-1-oxothian-4-yl)ethylamino]-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-[1-(1-cyclopropylimino-1-oxothian-4-yl)ethylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 146248878
• 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-[1-(1-cyclopropylimino-1-oxothian-4-yl)ethylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: CC(Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(CC4=C(c5ccc(Cl)cc5)CC(C)(C)CC4)CC3)cc2Oc2cnc3[nH]ccc3c2)cc1[N+](=O)[O-])C1CCS(=O)(=NC2CC2)CC1
• InChI: InChI=1S/C49H57ClN8O7S2/c1-32(33-16-24-66(62,25-17-33)54-38-8-9-38)53-44-13-11-41(28-45(44)58(60)61)67(63,64)55-48(59)42-12-10-39(27-46(42)65-40-26-35-15-19-51-47(35)52-30-40)57-22-20-56(21-23-57)31-36-14-18-49(2,3)29-43(36)34-4-6-37(50)7-5-34/h4-7,10-13,15,19,26-28,30,32-33,38,53H,8-9,14,16-18,20-25,29,31H2,1-3H3,(H,51,52)(H,55,59)
• InChIKey: UBVRLENCCLDEMR-UHFFFAOYSA-N
• XLogP: 9.66
• TPSA: 192.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	969.63
LogP ≤ 5	9.66
H-Bond Donors ≤ 5	3
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-[1-(1-cyclopropylimino-1-oxothian-4-yl)ethylamino]-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-[1-(1-cyclopropylimino-1-oxothian-4-yl)ethylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 146248878) is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[1-(1-cyclopropylimino-1-oxothian-4-yl)ethylamino]-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-[1-(1-cyclopropylimino-1-oxothian-4-yl)ethylamino]-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-[1-(1-cyclopropylimino-1-oxothian-4-yl)ethylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is CC(Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(CC4=C(c5ccc(Cl)cc5)CC(C)(C)CC4)CC3)cc2Oc2cnc3[nH]ccc3c2)cc1[N+](=O)[O-])C1CCS(=O)(=NC2CC2)CC1.

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

The InChIKey is UBVRLENCCLDEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H57ClN8O7S2/c1-32(33-16-24-66(62,25-17-33)54-38-8-9-38)53-44-13-11-41(28-45(44)58(60)61)67(63,64)55-48(59)42-12-10-39(27-46(42)65-40-26-35-15-19-51-47(35)52-30-40)57-22-20-56(21-23-57)31-36-14-18-49(2,3)29-43(36)34-4-6-37(50)7-5-34/h4-7,10-13,15,19,26-28,30,32-33,38,53H,8-9,14,16-18,20-25,29,31H2,1-3H3,(H,51,52)(H,55,59).

What are the key properties of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[1-(1-cyclopropylimino-1-oxothian-4-yl)ethylamino]-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-[1-(1-cyclopropylimino-1-oxothian-4-yl)ethylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 969.63 g/mol, XLogP of 9.66, 14 rotatable bonds, 3 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-[1-(1-cyclopropylimino-1-oxothian-4-yl)ethylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 146248878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).