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

C47H53ClN10O7S2 — CID 146248868

About 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2S)-1-(1-cyanoimino-1-oxo-1,4-thiazinan-4-yl)propan-2-yl]amino]-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-[[(2S)-1-(1-cyanoimino-1-oxo-1,4-thiazinan-4-yl)propan-2-yl]amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 146248868) has the molecular formula C47H53ClN10O7S2 and a molecular weight of 969.59 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2S)-1-(1-cyanoimino-1-oxo-1,4-thiazinan-4-yl)propan-2-yl]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-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2S)-1-(1-cyanoimino-1-oxo-1,4-thiazinan-4-yl)propan-2-yl]amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 146248868
• Molecular Formula: C47H53ClN10O7S2
• Molecular Weight: 969.59 g/mol
• Exact Mass: 968.32
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2S)-1-(1-cyanoimino-1-oxo-1,4-thiazinan-4-yl)propan-2-yl]amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: C[C@@H](CN1CCS(=O)(=NC#N)CC1)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-]
• InChI: InChI=1S/C47H53ClN10O7S2/c1-32(29-56-20-22-66(62,23-21-56)52-31-49)53-42-11-9-39(26-43(42)58(60)61)67(63,64)54-46(59)40-10-8-37(25-44(40)65-38-24-34-13-15-50-45(34)51-28-38)57-18-16-55(17-19-57)30-35-12-14-47(2,3)27-41(35)33-4-6-36(48)7-5-33/h4-11,13,15,24-26,28,32,53H,12,14,16-23,27,29-30H2,1-3H3,(H,50,51)(H,54,59)/t32-/m0/s1
• InChIKey: WJHBWHIEOFABSQ-YTTGMZPUSA-N
• XLogP: 7.89
• TPSA: 219.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	969.59
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', '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-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2S)-1-(1-cyanoimino-1-oxo-1,4-thiazinan-4-yl)propan-2-yl]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-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2S)-1-(1-cyanoimino-1-oxo-1,4-thiazinan-4-yl)propan-2-yl]amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 146248868) is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2S)-1-(1-cyanoimino-1-oxo-1,4-thiazinan-4-yl)propan-2-yl]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-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2S)-1-(1-cyanoimino-1-oxo-1,4-thiazinan-4-yl)propan-2-yl]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-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2S)-1-(1-cyanoimino-1-oxo-1,4-thiazinan-4-yl)propan-2-yl]amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is C[C@@H](CN1CCS(=O)(=NC#N)CC1)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-].

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

The InChIKey is WJHBWHIEOFABSQ-YTTGMZPUSA-N. The full InChI is InChI=1S/C47H53ClN10O7S2/c1-32(29-56-20-22-66(62,23-21-56)52-31-49)53-42-11-9-39(26-43(42)58(60)61)67(63,64)54-46(59)40-10-8-37(25-44(40)65-38-24-34-13-15-50-45(34)51-28-38)57-18-16-55(17-19-57)30-35-12-14-47(2,3)27-41(35)33-4-6-36(48)7-5-33/h4-11,13,15,24-26,28,32,53H,12,14,16-23,27,29-30H2,1-3H3,(H,50,51)(H,54,59)/t32-/m0/s1.

What are the key properties of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2S)-1-(1-cyanoimino-1-oxo-1,4-thiazinan-4-yl)propan-2-yl]amino]-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-[[(2S)-1-(1-cyanoimino-1-oxo-1,4-thiazinan-4-yl)propan-2-yl]amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 969.59 g/mol, XLogP of 7.89, 14 rotatable bonds, 3 hydrogen bond donors, and 14 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-[[(2S)-1-(1-cyanoimino-1-oxo-1,4-thiazinan-4-yl)propan-2-yl]amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 146248868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).