N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-4-nitro-5-(oxolan-3-yloxy)thiophene-2-sulfonamide

C20H22F3N3O7S2 — CID 142896154

About N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-4-nitro-5-(oxolan-3-yloxy)thiophene-2-sulfonamide

N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-4-nitro-5-(oxolan-3-yloxy)thiophene-2-sulfonamide (PubChem CID 142896154) has the molecular formula C20H22F3N3O7S2 and a molecular weight of 537.54 g/mol. Its IUPAC name is N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-4-nitro-5-(oxolan-3-yloxy)thiophene-2-sulfonamide.

Molecular Properties

• Compound Name: N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-4-nitro-5-(oxolan-3-yloxy)thiophene-2-sulfonamide
• PubChem CID: 142896154
• Molecular Formula: C20H22F3N3O7S2
• Molecular Weight: 537.54 g/mol
• Exact Mass: 537.09
• IUPAC Name: N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-4-nitro-5-(oxolan-3-yloxy)thiophene-2-sulfonamide
• SMILES: CN1CC[C@@H](Oc2cc(NS(=O)(=O)c3cc([N+](=O)[O-])c(OC4CCOC4)s3)ccc2C(F)(F)F)C1
• InChI: InChI=1S/C20H22F3N3O7S2/c1-25-6-4-13(10-25)32-17-8-12(2-3-15(17)20(21,22)23)24-35(29,30)18-9-16(26(27)28)19(34-18)33-14-5-7-31-11-14/h2-3,8-9,13-14,24H,4-7,10-11H2,1H3/t13-,14?/m1/s1
• InChIKey: LYBDOXRBCCHWQO-KWCCSABGSA-N
• XLogP: 3.73
• TPSA: 120.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.54
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	1
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-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-4-nitro-5-(oxolan-3-yloxy)thiophene-2-sulfonamide?

The IUPAC name of N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-4-nitro-5-(oxolan-3-yloxy)thiophene-2-sulfonamide (CID 142896154) is N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-4-nitro-5-(oxolan-3-yloxy)thiophene-2-sulfonamide.

What is the SMILES notation for N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-4-nitro-5-(oxolan-3-yloxy)thiophene-2-sulfonamide?

The canonical SMILES for N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-4-nitro-5-(oxolan-3-yloxy)thiophene-2-sulfonamide is CN1CC[C@@H](Oc2cc(NS(=O)(=O)c3cc([N+](=O)[O-])c(OC4CCOC4)s3)ccc2C(F)(F)F)C1.

What is the InChIKey of N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-4-nitro-5-(oxolan-3-yloxy)thiophene-2-sulfonamide?

The InChIKey is LYBDOXRBCCHWQO-KWCCSABGSA-N. The full InChI is InChI=1S/C20H22F3N3O7S2/c1-25-6-4-13(10-25)32-17-8-12(2-3-15(17)20(21,22)23)24-35(29,30)18-9-16(26(27)28)19(34-18)33-14-5-7-31-11-14/h2-3,8-9,13-14,24H,4-7,10-11H2,1H3/t13-,14?/m1/s1.

What are the key properties of N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-4-nitro-5-(oxolan-3-yloxy)thiophene-2-sulfonamide?

N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-4-nitro-5-(oxolan-3-yloxy)thiophene-2-sulfonamide has a molecular weight of 537.54 g/mol, XLogP of 3.73, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]-4-nitro-5-(oxolan-3-yloxy)thiophene-2-sulfonamide is sourced from PubChem (CID 142896154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).