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

C28H31N5O7S — CID 67193429

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

6-[4-[(4-methoxycyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-6-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)cyclohexa-2,4-diene-1-carboxamide (PubChem CID 67193429) has the molecular formula C28H31N5O7S and a molecular weight of 581.65 g/mol. Its IUPAC name is 6-[4-[(4-methoxycyclohexyl)methylamino]-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-methoxycyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-6-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)cyclohexa-2,4-diene-1-carboxamide
• PubChem CID: 67193429
• Molecular Formula: C28H31N5O7S
• Molecular Weight: 581.65 g/mol
• Exact Mass: 581.19
• IUPAC Name: 6-[4-[(4-methoxycyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-6-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)cyclohexa-2,4-diene-1-carboxamide
• SMILES: COC1CCC(CNc2ccc(S(=O)(=O)C3(Oc4cnc5[nH]ccc5c4)C=CC=CC3C(N)=O)cc2[N+](=O)[O-])CC1
• InChI: InChI=1S/C28H31N5O7S/c1-39-20-7-5-18(6-8-20)16-31-24-10-9-22(15-25(24)33(35)36)41(37,38)28(12-3-2-4-23(28)26(29)34)40-21-14-19-11-13-30-27(19)32-17-21/h2-4,9-15,17-18,20,23,31H,5-8,16H2,1H3,(H2,29,34)(H,30,32)
• InChIKey: SYAHDGHJTKBNNY-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 179.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.65
LogP ≤ 5	3.86
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 6-[4-[(4-methoxycyclohexyl)methylamino]-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-methoxycyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-6-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)cyclohexa-2,4-diene-1-carboxamide (CID 67193429) is 6-[4-[(4-methoxycyclohexyl)methylamino]-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-methoxycyclohexyl)methylamino]-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-methoxycyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-6-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)cyclohexa-2,4-diene-1-carboxamide is COC1CCC(CNc2ccc(S(=O)(=O)C3(Oc4cnc5[nH]ccc5c4)C=CC=CC3C(N)=O)cc2[N+](=O)[O-])CC1.

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

The InChIKey is SYAHDGHJTKBNNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O7S/c1-39-20-7-5-18(6-8-20)16-31-24-10-9-22(15-25(24)33(35)36)41(37,38)28(12-3-2-4-23(28)26(29)34)40-21-14-19-11-13-30-27(19)32-17-21/h2-4,9-15,17-18,20,23,31H,5-8,16H2,1H3,(H2,29,34)(H,30,32).

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

6-[4-[(4-methoxycyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-6-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)cyclohexa-2,4-diene-1-carboxamide has a molecular weight of 581.65 g/mol, XLogP of 3.86, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[(4-methoxycyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-6-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)cyclohexa-2,4-diene-1-carboxamide is sourced from PubChem (CID 67193429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).