4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(3S)-3-(hydroxymethyl)-5-nitro-3,4-dihydro-2H-1,4-benzothiazin-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

C42H44ClN7O7S2 — CID 146472351

About 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(3S)-3-(hydroxymethyl)-5-nitro-3,4-dihydro-2H-1,4-benzothiazin-7-yl]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-[[(3S)-3-(hydroxymethyl)-5-nitro-3,4-dihydro-2H-1,4-benzothiazin-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 146472351) has the molecular formula C42H44ClN7O7S2 and a molecular weight of 858.44 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(3S)-3-(hydroxymethyl)-5-nitro-3,4-dihydro-2H-1,4-benzothiazin-7-yl]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-[[(3S)-3-(hydroxymethyl)-5-nitro-3,4-dihydro-2H-1,4-benzothiazin-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 146472351
• Molecular Formula: C42H44ClN7O7S2
• Molecular Weight: 858.44 g/mol
• Exact Mass: 857.24
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(3S)-3-(hydroxymethyl)-5-nitro-3,4-dihydro-2H-1,4-benzothiazin-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4cc5c(c([N+](=O)[O-])c4)N[C@@H](CO)CS5)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C42H44ClN7O7S2/c1-42(2)11-9-28(35(21-42)26-3-5-29(43)6-4-26)23-48-13-15-49(16-14-48)31-7-8-34(37(18-31)57-32-17-27-10-12-44-40(27)45-22-32)41(52)47-59(55,56)33-19-36(50(53)54)39-38(20-33)58-25-30(24-51)46-39/h3-8,10,12,17-20,22,30,46,51H,9,11,13-16,21,23-25H2,1-2H3,(H,44,45)(H,47,52)/t30-/m0/s1
• InChIKey: YOJZGKKSZJMIBG-PMERELPUSA-N
• XLogP: 7.70
• TPSA: 183.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	858.44
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	4
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-[[(3S)-3-(hydroxymethyl)-5-nitro-3,4-dihydro-2H-1,4-benzothiazin-7-yl]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-[[(3S)-3-(hydroxymethyl)-5-nitro-3,4-dihydro-2H-1,4-benzothiazin-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 146472351) is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(3S)-3-(hydroxymethyl)-5-nitro-3,4-dihydro-2H-1,4-benzothiazin-7-yl]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-[[(3S)-3-(hydroxymethyl)-5-nitro-3,4-dihydro-2H-1,4-benzothiazin-7-yl]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-[[(3S)-3-(hydroxymethyl)-5-nitro-3,4-dihydro-2H-1,4-benzothiazin-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4cc5c(c([N+](=O)[O-])c4)N[C@@H](CO)CS5)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-[[(3S)-3-(hydroxymethyl)-5-nitro-3,4-dihydro-2H-1,4-benzothiazin-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The InChIKey is YOJZGKKSZJMIBG-PMERELPUSA-N. The full InChI is InChI=1S/C42H44ClN7O7S2/c1-42(2)11-9-28(35(21-42)26-3-5-29(43)6-4-26)23-48-13-15-49(16-14-48)31-7-8-34(37(18-31)57-32-17-27-10-12-44-40(27)45-22-32)41(52)47-59(55,56)33-19-36(50(53)54)39-38(20-33)58-25-30(24-51)46-39/h3-8,10,12,17-20,22,30,46,51H,9,11,13-16,21,23-25H2,1-2H3,(H,44,45)(H,47,52)/t30-/m0/s1.

What are the key properties of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[(3S)-3-(hydroxymethyl)-5-nitro-3,4-dihydro-2H-1,4-benzothiazin-7-yl]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-[[(3S)-3-(hydroxymethyl)-5-nitro-3,4-dihydro-2H-1,4-benzothiazin-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 858.44 g/mol, XLogP of 7.70, 11 rotatable bonds, 4 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-[[(3S)-3-(hydroxymethyl)-5-nitro-3,4-dihydro-2H-1,4-benzothiazin-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 146472351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).