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

C29H31N5O7S — CID 175767694

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

N-[4-[(4-ethyl-4-hydroxycyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 175767694) has the molecular formula C29H31N5O7S and a molecular weight of 593.66 g/mol. Its IUPAC name is N-[4-[(4-ethyl-4-hydroxycyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

Molecular Properties

• Compound Name: N-[4-[(4-ethyl-4-hydroxycyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 175767694
• Molecular Formula: C29H31N5O7S
• Molecular Weight: 593.66 g/mol
• Exact Mass: 593.19
• IUPAC Name: N-[4-[(4-ethyl-4-hydroxycyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: CCC1(O)CCC(CNc2ccc(S(=O)(=O)NC(=O)c3ccccc3Oc3cnc4[nH]ccc4c3)cc2[N+](=O)[O-])CC1
• InChI: InChI=1S/C29H31N5O7S/c1-2-29(36)12-9-19(10-13-29)17-31-24-8-7-22(16-25(24)34(37)38)42(39,40)33-28(35)23-5-3-4-6-26(23)41-21-15-20-11-14-30-27(20)32-18-21/h3-8,11,14-16,18-19,31,36H,2,9-10,12-13,17H2,1H3,(H,30,32)(H,33,35)
• InChIKey: BCQTUWLFOUSDBM-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 176.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.66
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	4
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-ethyl-4-hydroxycyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The IUPAC name of N-[4-[(4-ethyl-4-hydroxycyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 175767694) is N-[4-[(4-ethyl-4-hydroxycyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

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

The canonical SMILES for N-[4-[(4-ethyl-4-hydroxycyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is CCC1(O)CCC(CNc2ccc(S(=O)(=O)NC(=O)c3ccccc3Oc3cnc4[nH]ccc4c3)cc2[N+](=O)[O-])CC1.

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

The InChIKey is BCQTUWLFOUSDBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O7S/c1-2-29(36)12-9-19(10-13-29)17-31-24-8-7-22(16-25(24)34(37)38)42(39,40)33-28(35)23-5-3-4-6-26(23)41-21-15-20-11-14-30-27(20)32-18-21/h3-8,11,14-16,18-19,31,36H,2,9-10,12-13,17H2,1H3,(H,30,32)(H,33,35).

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

N-[4-[(4-ethyl-4-hydroxycyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 593.66 g/mol, XLogP of 5.13, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(4-ethyl-4-hydroxycyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 175767694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).