2-(2H-benzotriazol-4-yloxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2S)-4-cyclopropylmorpholin-2-yl]methylamino]-3-nitrophenyl]sulfonylbenzamide

C46H52ClN9O7S — CID 87315973

About 2-(2H-benzotriazol-4-yloxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2S)-4-cyclopropylmorpholin-2-yl]methylamino]-3-nitrophenyl]sulfonylbenzamide

2-(2H-benzotriazol-4-yloxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2S)-4-cyclopropylmorpholin-2-yl]methylamino]-3-nitrophenyl]sulfonylbenzamide (PubChem CID 87315973) has the molecular formula C46H52ClN9O7S and a molecular weight of 910.50 g/mol. Its IUPAC name is 2-(2H-benzotriazol-4-yloxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2S)-4-cyclopropylmorpholin-2-yl]methylamino]-3-nitrophenyl]sulfonylbenzamide.

Molecular Properties

• Compound Name: 2-(2H-benzotriazol-4-yloxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2S)-4-cyclopropylmorpholin-2-yl]methylamino]-3-nitrophenyl]sulfonylbenzamide
• PubChem CID: 87315973
• Molecular Formula: C46H52ClN9O7S
• Molecular Weight: 910.50 g/mol
• Exact Mass: 909.34
• IUPAC Name: 2-(2H-benzotriazol-4-yloxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2S)-4-cyclopropylmorpholin-2-yl]methylamino]-3-nitrophenyl]sulfonylbenzamide
• SMILES: CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC[C@H]5CN(C6CC6)CCO5)c([N+](=O)[O-])c4)c(Oc4cccc5n[nH]nc45)c3)CC2)=C(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C46H52ClN9O7S/c1-46(2)17-16-31(38(26-46)30-6-8-32(47)9-7-30)28-53-18-20-54(21-19-53)34-12-14-37(43(24-34)63-42-5-3-4-40-44(42)50-52-49-40)45(57)51-64(60,61)36-13-15-39(41(25-36)56(58)59)48-27-35-29-55(22-23-62-35)33-10-11-33/h3-9,12-15,24-25,33,35,48H,10-11,16-23,26-29H2,1-2H3,(H,51,57)(H,49,50,52)/t35-/m0/s1
• InChIKey: NZGGRWXXJSQJEW-DHUJRADRSA-N
• XLogP: 7.49
• TPSA: 188.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	910.50
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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 2-(2H-benzotriazol-4-yloxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2S)-4-cyclopropylmorpholin-2-yl]methylamino]-3-nitrophenyl]sulfonylbenzamide?

The IUPAC name of 2-(2H-benzotriazol-4-yloxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2S)-4-cyclopropylmorpholin-2-yl]methylamino]-3-nitrophenyl]sulfonylbenzamide (CID 87315973) is 2-(2H-benzotriazol-4-yloxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2S)-4-cyclopropylmorpholin-2-yl]methylamino]-3-nitrophenyl]sulfonylbenzamide.

What is the SMILES notation for 2-(2H-benzotriazol-4-yloxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2S)-4-cyclopropylmorpholin-2-yl]methylamino]-3-nitrophenyl]sulfonylbenzamide?

The canonical SMILES for 2-(2H-benzotriazol-4-yloxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2S)-4-cyclopropylmorpholin-2-yl]methylamino]-3-nitrophenyl]sulfonylbenzamide is CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC[C@H]5CN(C6CC6)CCO5)c([N+](=O)[O-])c4)c(Oc4cccc5n[nH]nc45)c3)CC2)=C(c2ccc(Cl)cc2)C1.

What is the InChIKey of 2-(2H-benzotriazol-4-yloxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2S)-4-cyclopropylmorpholin-2-yl]methylamino]-3-nitrophenyl]sulfonylbenzamide?

The InChIKey is NZGGRWXXJSQJEW-DHUJRADRSA-N. The full InChI is InChI=1S/C46H52ClN9O7S/c1-46(2)17-16-31(38(26-46)30-6-8-32(47)9-7-30)28-53-18-20-54(21-19-53)34-12-14-37(43(24-34)63-42-5-3-4-40-44(42)50-52-49-40)45(57)51-64(60,61)36-13-15-39(41(25-36)56(58)59)48-27-35-29-55(22-23-62-35)33-10-11-33/h3-9,12-15,24-25,33,35,48H,10-11,16-23,26-29H2,1-2H3,(H,51,57)(H,49,50,52)/t35-/m0/s1.

What are the key properties of 2-(2H-benzotriazol-4-yloxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2S)-4-cyclopropylmorpholin-2-yl]methylamino]-3-nitrophenyl]sulfonylbenzamide?

2-(2H-benzotriazol-4-yloxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2S)-4-cyclopropylmorpholin-2-yl]methylamino]-3-nitrophenyl]sulfonylbenzamide has a molecular weight of 910.50 g/mol, XLogP of 7.49, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2H-benzotriazol-4-yloxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2S)-4-cyclopropylmorpholin-2-yl]methylamino]-3-nitrophenyl]sulfonylbenzamide is sourced from PubChem (CID 87315973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).