4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexa-1,5-dien-1-yl]methyl]piperazin-1-yl]-N-[4-[[2-(hydroxyamino)-2-oxoethyl]amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

C41H41ClN8O8S — CID 141483817

About 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexa-1,5-dien-1-yl]methyl]piperazin-1-yl]-N-[4-[[2-(hydroxyamino)-2-oxoethyl]amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexa-1,5-dien-1-yl]methyl]piperazin-1-yl]-N-[4-[[2-(hydroxyamino)-2-oxoethyl]amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 141483817) has the molecular formula C41H41ClN8O8S and a molecular weight of 841.35 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexa-1,5-dien-1-yl]methyl]piperazin-1-yl]-N-[4-[[2-(hydroxyamino)-2-oxoethyl]amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

Molecular Properties

• Compound Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexa-1,5-dien-1-yl]methyl]piperazin-1-yl]-N-[4-[[2-(hydroxyamino)-2-oxoethyl]amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 141483817
• Molecular Formula: C41H41ClN8O8S
• Molecular Weight: 841.35 g/mol
• Exact Mass: 840.25
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexa-1,5-dien-1-yl]methyl]piperazin-1-yl]-N-[4-[[2-(hydroxyamino)-2-oxoethyl]amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: CC1(C)C=CC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC(=O)NO)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C41H41ClN8O8S/c1-41(2)13-11-28(34(22-41)26-3-5-29(42)6-4-26)25-48-15-17-49(18-16-48)30-7-9-33(37(20-30)58-31-19-27-12-14-43-39(27)45-23-31)40(52)47-59(56,57)32-8-10-35(36(21-32)50(54)55)44-24-38(51)46-53/h3-14,19-21,23,44,53H,15-18,22,24-25H2,1-2H3,(H,43,45)(H,46,51)(H,47,52)
• InChIKey: ONAZKJKYVMGOCQ-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 212.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	841.35
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'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-dimethylcyclohexa-1,5-dien-1-yl]methyl]piperazin-1-yl]-N-[4-[[2-(hydroxyamino)-2-oxoethyl]amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The IUPAC name of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexa-1,5-dien-1-yl]methyl]piperazin-1-yl]-N-[4-[[2-(hydroxyamino)-2-oxoethyl]amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 141483817) is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexa-1,5-dien-1-yl]methyl]piperazin-1-yl]-N-[4-[[2-(hydroxyamino)-2-oxoethyl]amino]-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-dimethylcyclohexa-1,5-dien-1-yl]methyl]piperazin-1-yl]-N-[4-[[2-(hydroxyamino)-2-oxoethyl]amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexa-1,5-dien-1-yl]methyl]piperazin-1-yl]-N-[4-[[2-(hydroxyamino)-2-oxoethyl]amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is CC1(C)C=CC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC(=O)NO)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-dimethylcyclohexa-1,5-dien-1-yl]methyl]piperazin-1-yl]-N-[4-[[2-(hydroxyamino)-2-oxoethyl]amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The InChIKey is ONAZKJKYVMGOCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H41ClN8O8S/c1-41(2)13-11-28(34(22-41)26-3-5-29(42)6-4-26)25-48-15-17-49(18-16-48)30-7-9-33(37(20-30)58-31-19-27-12-14-43-39(27)45-23-31)40(52)47-59(56,57)32-8-10-35(36(21-32)50(54)55)44-24-38(51)46-53/h3-14,19-21,23,44,53H,15-18,22,24-25H2,1-2H3,(H,43,45)(H,46,51)(H,47,52).

What are the key properties of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexa-1,5-dien-1-yl]methyl]piperazin-1-yl]-N-[4-[[2-(hydroxyamino)-2-oxoethyl]amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexa-1,5-dien-1-yl]methyl]piperazin-1-yl]-N-[4-[[2-(hydroxyamino)-2-oxoethyl]amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 841.35 g/mol, XLogP of 6.51, 13 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexa-1,5-dien-1-yl]methyl]piperazin-1-yl]-N-[4-[[2-(hydroxyamino)-2-oxoethyl]amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 141483817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).