6-[4-[(4-ethylmorpholin-3-yl)methoxy]-3-nitrophenyl]sulfonyl-6-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)cyclohexa-2,4-diene-1-carboxamide

C27H29N5O8S — CID 67514585

About 6-[4-[(4-ethylmorpholin-3-yl)methoxy]-3-nitrophenyl]sulfonyl-6-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)cyclohexa-2,4-diene-1-carboxamide

6-[4-[(4-ethylmorpholin-3-yl)methoxy]-3-nitrophenyl]sulfonyl-6-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)cyclohexa-2,4-diene-1-carboxamide (PubChem CID 67514585) has the molecular formula C27H29N5O8S and a molecular weight of 583.62 g/mol. Its IUPAC name is 6-[4-[(4-ethylmorpholin-3-yl)methoxy]-3-nitrophenyl]sulfonyl-6-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)cyclohexa-2,4-diene-1-carboxamide.

Molecular Properties

• Compound Name: 6-[4-[(4-ethylmorpholin-3-yl)methoxy]-3-nitrophenyl]sulfonyl-6-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)cyclohexa-2,4-diene-1-carboxamide
• PubChem CID: 67514585
• Molecular Formula: C27H29N5O8S
• Molecular Weight: 583.62 g/mol
• Exact Mass: 583.17
• IUPAC Name: 6-[4-[(4-ethylmorpholin-3-yl)methoxy]-3-nitrophenyl]sulfonyl-6-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)cyclohexa-2,4-diene-1-carboxamide
• SMILES: CCN1CCOCC1COc1ccc(S(=O)(=O)C2(Oc3cnc4[nH]ccc4c3)C=CC=CC2C(N)=O)cc1[N+](=O)[O-]
• InChI: InChI=1S/C27H29N5O8S/c1-2-31-11-12-38-16-19(31)17-39-24-7-6-21(14-23(24)32(34)35)41(36,37)27(9-4-3-5-22(27)25(28)33)40-20-13-18-8-10-29-26(18)30-15-20/h3-10,13-15,19,22H,2,11-12,16-17H2,1H3,(H2,28,33)(H,29,30)
• InChIKey: CPNOPLJVWWOZHU-UHFFFAOYSA-N
• XLogP: 2.35
• TPSA: 179.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.62
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 6-[4-[(4-ethylmorpholin-3-yl)methoxy]-3-nitrophenyl]sulfonyl-6-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)cyclohexa-2,4-diene-1-carboxamide?

The IUPAC name of 6-[4-[(4-ethylmorpholin-3-yl)methoxy]-3-nitrophenyl]sulfonyl-6-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)cyclohexa-2,4-diene-1-carboxamide (CID 67514585) is 6-[4-[(4-ethylmorpholin-3-yl)methoxy]-3-nitrophenyl]sulfonyl-6-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)cyclohexa-2,4-diene-1-carboxamide.

What is the SMILES notation for 6-[4-[(4-ethylmorpholin-3-yl)methoxy]-3-nitrophenyl]sulfonyl-6-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)cyclohexa-2,4-diene-1-carboxamide?

The canonical SMILES for 6-[4-[(4-ethylmorpholin-3-yl)methoxy]-3-nitrophenyl]sulfonyl-6-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)cyclohexa-2,4-diene-1-carboxamide is CCN1CCOCC1COc1ccc(S(=O)(=O)C2(Oc3cnc4[nH]ccc4c3)C=CC=CC2C(N)=O)cc1[N+](=O)[O-].

What is the InChIKey of 6-[4-[(4-ethylmorpholin-3-yl)methoxy]-3-nitrophenyl]sulfonyl-6-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)cyclohexa-2,4-diene-1-carboxamide?

The InChIKey is CPNOPLJVWWOZHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O8S/c1-2-31-11-12-38-16-19(31)17-39-24-7-6-21(14-23(24)32(34)35)41(36,37)27(9-4-3-5-22(27)25(28)33)40-20-13-18-8-10-29-26(18)30-15-20/h3-10,13-15,19,22H,2,11-12,16-17H2,1H3,(H2,28,33)(H,29,30).

What are the key properties of 6-[4-[(4-ethylmorpholin-3-yl)methoxy]-3-nitrophenyl]sulfonyl-6-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)cyclohexa-2,4-diene-1-carboxamide?

6-[4-[(4-ethylmorpholin-3-yl)methoxy]-3-nitrophenyl]sulfonyl-6-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)cyclohexa-2,4-diene-1-carboxamide has a molecular weight of 583.62 g/mol, XLogP of 2.35, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[(4-ethylmorpholin-3-yl)methoxy]-3-nitrophenyl]sulfonyl-6-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)cyclohexa-2,4-diene-1-carboxamide is sourced from PubChem (CID 67514585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).