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

C24H24N6O8S2 — CID 67513991

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

6-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)amino]-3-nitrophenyl]sulfonyl-6-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)cyclohexa-2,4-diene-1-carboxamide (PubChem CID 67513991) has the molecular formula C24H24N6O8S2 and a molecular weight of 588.62 g/mol. Its IUPAC name is 6-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)amino]-3-nitrophenyl]sulfonyl-6-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)cyclohexa-2,4-diene-1-carboxamide.

Molecular Properties

• Compound Name: 6-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)amino]-3-nitrophenyl]sulfonyl-6-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)cyclohexa-2,4-diene-1-carboxamide
• PubChem CID: 67513991
• Molecular Formula: C24H24N6O8S2
• Molecular Weight: 588.62 g/mol
• Exact Mass: 588.11
• IUPAC Name: 6-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)amino]-3-nitrophenyl]sulfonyl-6-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)cyclohexa-2,4-diene-1-carboxamide
• SMILES: NC(=O)C1C=CC=CC1(Oc1cnc2[nH]ccc2c1)S(=O)(=O)c1ccc(NN2CCS(=O)(=O)CC2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C24H24N6O8S2/c25-22(31)19-3-1-2-7-24(19,38-17-13-16-6-8-26-23(16)27-15-17)40(36,37)18-4-5-20(21(14-18)30(32)33)28-29-9-11-39(34,35)12-10-29/h1-8,13-15,19,28H,9-12H2,(H2,25,31)(H,26,27)
• InChIKey: FBVAXAWMLWDQRG-UHFFFAOYSA-N
• XLogP: 1.30
• TPSA: 207.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.62
LogP ≤ 5	1.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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

The IUPAC name of 6-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)amino]-3-nitrophenyl]sulfonyl-6-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)cyclohexa-2,4-diene-1-carboxamide (CID 67513991) is 6-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)amino]-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-[(1,1-dioxo-1,4-thiazinan-4-yl)amino]-3-nitrophenyl]sulfonyl-6-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)cyclohexa-2,4-diene-1-carboxamide?

The canonical SMILES for 6-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)amino]-3-nitrophenyl]sulfonyl-6-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)cyclohexa-2,4-diene-1-carboxamide is NC(=O)C1C=CC=CC1(Oc1cnc2[nH]ccc2c1)S(=O)(=O)c1ccc(NN2CCS(=O)(=O)CC2)c([N+](=O)[O-])c1.

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

The InChIKey is FBVAXAWMLWDQRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O8S2/c25-22(31)19-3-1-2-7-24(19,38-17-13-16-6-8-26-23(16)27-15-17)40(36,37)18-4-5-20(21(14-18)30(32)33)28-29-9-11-39(34,35)12-10-29/h1-8,13-15,19,28H,9-12H2,(H2,25,31)(H,26,27).

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

6-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)amino]-3-nitrophenyl]sulfonyl-6-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)cyclohexa-2,4-diene-1-carboxamide has a molecular weight of 588.62 g/mol, XLogP of 1.30, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)amino]-3-nitrophenyl]sulfonyl-6-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)cyclohexa-2,4-diene-1-carboxamide is sourced from PubChem (CID 67513991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).