N-[4-(cyclohexylamino)-3-nitrophenyl]sulfonyl-4-[4-[[4,4-dimethyl-2-[(2R,4S)-4-methyl-2-bicyclo[3.1.0]hexanyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

C46H57N7O6S — CID 163261545

About N-[4-(cyclohexylamino)-3-nitrophenyl]sulfonyl-4-[4-[[4,4-dimethyl-2-[(2R,4S)-4-methyl-2-bicyclo[3.1.0]hexanyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

N-[4-(cyclohexylamino)-3-nitrophenyl]sulfonyl-4-[4-[[4,4-dimethyl-2-[(2R,4S)-4-methyl-2-bicyclo[3.1.0]hexanyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 163261545) has the molecular formula C46H57N7O6S and a molecular weight of 836.07 g/mol. Its IUPAC name is N-[4-(cyclohexylamino)-3-nitrophenyl]sulfonyl-4-[4-[[4,4-dimethyl-2-[(2R,4S)-4-methyl-2-bicyclo[3.1.0]hexanyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

Molecular Properties

• Compound Name: N-[4-(cyclohexylamino)-3-nitrophenyl]sulfonyl-4-[4-[[4,4-dimethyl-2-[(2R,4S)-4-methyl-2-bicyclo[3.1.0]hexanyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 163261545
• Molecular Formula: C46H57N7O6S
• Molecular Weight: 836.07 g/mol
• Exact Mass: 835.41
• IUPAC Name: N-[4-(cyclohexylamino)-3-nitrophenyl]sulfonyl-4-[4-[[4,4-dimethyl-2-[(2R,4S)-4-methyl-2-bicyclo[3.1.0]hexanyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: C[C@H]1C[C@@H](C2=C(CN3CCN(c4ccc(C(=O)NS(=O)(=O)c5ccc(NC6CCCCC6)c([N+](=O)[O-])c5)c(Oc5cnc6[nH]ccc6c5)c4)CC3)CCC(C)(C)C2)C2CC21
• InChI: InChI=1S/C46H57N7O6S/c1-29-21-38(39-25-37(29)39)40-26-46(2,3)15-13-31(40)28-51-17-19-52(20-18-51)33-9-11-36(43(23-33)59-34-22-30-14-16-47-44(30)48-27-34)45(54)50-60(57,58)35-10-12-41(42(24-35)53(55)56)49-32-7-5-4-6-8-32/h9-12,14,16,22-24,27,29,32,37-39,49H,4-8,13,15,17-21,25-26,28H2,1-3H3,(H,47,48)(H,50,54)/t29-,37?,38+,39?/m0/s1
• InChIKey: OGSGNGCUSGZTIM-JBOPPYKVSA-N
• XLogP: 9.05
• TPSA: 162.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.07
LogP ≤ 5	9.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', '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 N-[4-(cyclohexylamino)-3-nitrophenyl]sulfonyl-4-[4-[[4,4-dimethyl-2-[(2R,4S)-4-methyl-2-bicyclo[3.1.0]hexanyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The IUPAC name of N-[4-(cyclohexylamino)-3-nitrophenyl]sulfonyl-4-[4-[[4,4-dimethyl-2-[(2R,4S)-4-methyl-2-bicyclo[3.1.0]hexanyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 163261545) is N-[4-(cyclohexylamino)-3-nitrophenyl]sulfonyl-4-[4-[[4,4-dimethyl-2-[(2R,4S)-4-methyl-2-bicyclo[3.1.0]hexanyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

What is the SMILES notation for N-[4-(cyclohexylamino)-3-nitrophenyl]sulfonyl-4-[4-[[4,4-dimethyl-2-[(2R,4S)-4-methyl-2-bicyclo[3.1.0]hexanyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The canonical SMILES for N-[4-(cyclohexylamino)-3-nitrophenyl]sulfonyl-4-[4-[[4,4-dimethyl-2-[(2R,4S)-4-methyl-2-bicyclo[3.1.0]hexanyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is C[C@H]1C[C@@H](C2=C(CN3CCN(c4ccc(C(=O)NS(=O)(=O)c5ccc(NC6CCCCC6)c([N+](=O)[O-])c5)c(Oc5cnc6[nH]ccc6c5)c4)CC3)CCC(C)(C)C2)C2CC21.

What is the InChIKey of N-[4-(cyclohexylamino)-3-nitrophenyl]sulfonyl-4-[4-[[4,4-dimethyl-2-[(2R,4S)-4-methyl-2-bicyclo[3.1.0]hexanyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The InChIKey is OGSGNGCUSGZTIM-JBOPPYKVSA-N. The full InChI is InChI=1S/C46H57N7O6S/c1-29-21-38(39-25-37(29)39)40-26-46(2,3)15-13-31(40)28-51-17-19-52(20-18-51)33-9-11-36(43(23-33)59-34-22-30-14-16-47-44(30)48-27-34)45(54)50-60(57,58)35-10-12-41(42(24-35)53(55)56)49-32-7-5-4-6-8-32/h9-12,14,16,22-24,27,29,32,37-39,49H,4-8,13,15,17-21,25-26,28H2,1-3H3,(H,47,48)(H,50,54)/t29-,37?,38+,39?/m0/s1.

What are the key properties of N-[4-(cyclohexylamino)-3-nitrophenyl]sulfonyl-4-[4-[[4,4-dimethyl-2-[(2R,4S)-4-methyl-2-bicyclo[3.1.0]hexanyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

N-[4-(cyclohexylamino)-3-nitrophenyl]sulfonyl-4-[4-[[4,4-dimethyl-2-[(2R,4S)-4-methyl-2-bicyclo[3.1.0]hexanyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 836.07 g/mol, XLogP of 9.05, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(cyclohexylamino)-3-nitrophenyl]sulfonyl-4-[4-[[4,4-dimethyl-2-[(2R,4S)-4-methyl-2-bicyclo[3.1.0]hexanyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 163261545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).