N-[4-[(4-cyano-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

C29H28N6O6S — CID 175767748

About N-[4-[(4-cyano-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

N-[4-[(4-cyano-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 175767748) has the molecular formula C29H28N6O6S and a molecular weight of 588.65 g/mol. Its IUPAC name is N-[4-[(4-cyano-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

Molecular Properties

• Compound Name: N-[4-[(4-cyano-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 175767748
• Molecular Formula: C29H28N6O6S
• Molecular Weight: 588.65 g/mol
• Exact Mass: 588.18
• IUPAC Name: N-[4-[(4-cyano-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: CC1(C#N)CCC(CNc2ccc(S(=O)(=O)NC(=O)c3ccccc3Oc3cnc4[nH]ccc4c3)cc2[N+](=O)[O-])CC1
• InChI: InChI=1S/C29H28N6O6S/c1-29(18-30)11-8-19(9-12-29)16-32-24-7-6-22(15-25(24)35(37)38)42(39,40)34-28(36)23-4-2-3-5-26(23)41-21-14-20-10-13-31-27(20)33-17-21/h2-7,10,13-15,17,19,32H,8-9,11-12,16H2,1H3,(H,31,33)(H,34,36)
• InChIKey: JUHMCLGIESFCCA-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 180.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.65
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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 N-[4-[(4-cyano-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The IUPAC name of N-[4-[(4-cyano-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 175767748) is N-[4-[(4-cyano-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

What is the SMILES notation for N-[4-[(4-cyano-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The canonical SMILES for N-[4-[(4-cyano-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is CC1(C#N)CCC(CNc2ccc(S(=O)(=O)NC(=O)c3ccccc3Oc3cnc4[nH]ccc4c3)cc2[N+](=O)[O-])CC1.

What is the InChIKey of N-[4-[(4-cyano-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The InChIKey is JUHMCLGIESFCCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N6O6S/c1-29(18-30)11-8-19(9-12-29)16-32-24-7-6-22(15-25(24)35(37)38)42(39,40)34-28(36)23-4-2-3-5-26(23)41-21-14-20-10-13-31-27(20)33-17-21/h2-7,10,13-15,17,19,32H,8-9,11-12,16H2,1H3,(H,31,33)(H,34,36).

What are the key properties of N-[4-[(4-cyano-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

N-[4-[(4-cyano-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 588.65 g/mol, XLogP of 5.51, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(4-cyano-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 175767748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).