N-[(1S,3R,4S)-3-ethyl-4-[[1-(4-methylphenyl)sulfonyl-5-nitropyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentyl]cyclopropanesulfonamide

C24H29N5O6S2 — CID 67998126

About N-[(1S,3R,4S)-3-ethyl-4-[[1-(4-methylphenyl)sulfonyl-5-nitropyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentyl]cyclopropanesulfonamide

N-[(1S,3R,4S)-3-ethyl-4-[[1-(4-methylphenyl)sulfonyl-5-nitropyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentyl]cyclopropanesulfonamide (PubChem CID 67998126) has the molecular formula C24H29N5O6S2 and a molecular weight of 547.66 g/mol. Its IUPAC name is N-[(1S,3R,4S)-3-ethyl-4-[[1-(4-methylphenyl)sulfonyl-5-nitropyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentyl]cyclopropanesulfonamide.

Molecular Properties

• Compound Name: N-[(1S,3R,4S)-3-ethyl-4-[[1-(4-methylphenyl)sulfonyl-5-nitropyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentyl]cyclopropanesulfonamide
• PubChem CID: 67998126
• Molecular Formula: C24H29N5O6S2
• Molecular Weight: 547.66 g/mol
• Exact Mass: 547.16
• IUPAC Name: N-[(1S,3R,4S)-3-ethyl-4-[[1-(4-methylphenyl)sulfonyl-5-nitropyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentyl]cyclopropanesulfonamide
• SMILES: CC[C@@H]1C[C@H](NS(=O)(=O)C2CC2)C[C@@H]1Nc1c([N+](=O)[O-])cnc2c1ccn2S(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C24H29N5O6S2/c1-3-16-12-17(27-36(32,33)18-8-9-18)13-21(16)26-23-20-10-11-28(24(20)25-14-22(23)29(30)31)37(34,35)19-6-4-15(2)5-7-19/h4-7,10-11,14,16-18,21,27H,3,8-9,12-13H2,1-2H3,(H,25,26)/t16-,17+,21+/m1/s1
• InChIKey: GBNDTUVBORMPLS-WWMYMODYSA-N
• XLogP: 3.54
• TPSA: 153.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.66
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	2
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-[(1S,3R,4S)-3-ethyl-4-[[1-(4-methylphenyl)sulfonyl-5-nitropyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentyl]cyclopropanesulfonamide?

The IUPAC name of N-[(1S,3R,4S)-3-ethyl-4-[[1-(4-methylphenyl)sulfonyl-5-nitropyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentyl]cyclopropanesulfonamide (CID 67998126) is N-[(1S,3R,4S)-3-ethyl-4-[[1-(4-methylphenyl)sulfonyl-5-nitropyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentyl]cyclopropanesulfonamide.

What is the SMILES notation for N-[(1S,3R,4S)-3-ethyl-4-[[1-(4-methylphenyl)sulfonyl-5-nitropyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentyl]cyclopropanesulfonamide?

The canonical SMILES for N-[(1S,3R,4S)-3-ethyl-4-[[1-(4-methylphenyl)sulfonyl-5-nitropyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentyl]cyclopropanesulfonamide is CC[C@@H]1C[C@H](NS(=O)(=O)C2CC2)C[C@@H]1Nc1c([N+](=O)[O-])cnc2c1ccn2S(=O)(=O)c1ccc(C)cc1.

What is the InChIKey of N-[(1S,3R,4S)-3-ethyl-4-[[1-(4-methylphenyl)sulfonyl-5-nitropyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentyl]cyclopropanesulfonamide?

The InChIKey is GBNDTUVBORMPLS-WWMYMODYSA-N. The full InChI is InChI=1S/C24H29N5O6S2/c1-3-16-12-17(27-36(32,33)18-8-9-18)13-21(16)26-23-20-10-11-28(24(20)25-14-22(23)29(30)31)37(34,35)19-6-4-15(2)5-7-19/h4-7,10-11,14,16-18,21,27H,3,8-9,12-13H2,1-2H3,(H,25,26)/t16-,17+,21+/m1/s1.

What are the key properties of N-[(1S,3R,4S)-3-ethyl-4-[[1-(4-methylphenyl)sulfonyl-5-nitropyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentyl]cyclopropanesulfonamide?

N-[(1S,3R,4S)-3-ethyl-4-[[1-(4-methylphenyl)sulfonyl-5-nitropyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentyl]cyclopropanesulfonamide has a molecular weight of 547.66 g/mol, XLogP of 3.54, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,3R,4S)-3-ethyl-4-[[1-(4-methylphenyl)sulfonyl-5-nitropyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentyl]cyclopropanesulfonamide is sourced from PubChem (CID 67998126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).