3-chloro-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-4-[(3R)-3-methoxy-3-(1-oxa-7-azaspiro[4.4]nonan-7-ylmethyl)pyrrolidin-1-yl]benzenesulfonamide

C24H28ClF3N4O4S — CID 177005401

About 3-chloro-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-4-[(3R)-3-methoxy-3-(1-oxa-7-azaspiro[4.4]nonan-7-ylmethyl)pyrrolidin-1-yl]benzenesulfonamide

3-chloro-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-4-[(3R)-3-methoxy-3-(1-oxa-7-azaspiro[4.4]nonan-7-ylmethyl)pyrrolidin-1-yl]benzenesulfonamide (PubChem CID 177005401) has the molecular formula C24H28ClF3N4O4S and a molecular weight of 561.03 g/mol. Its IUPAC name is 3-chloro-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-4-[(3R)-3-methoxy-3-(1-oxa-7-azaspiro[4.4]nonan-7-ylmethyl)pyrrolidin-1-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 3-chloro-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-4-[(3R)-3-methoxy-3-(1-oxa-7-azaspiro[4.4]nonan-7-ylmethyl)pyrrolidin-1-yl]benzenesulfonamide
• PubChem CID: 177005401
• Molecular Formula: C24H28ClF3N4O4S
• Molecular Weight: 561.03 g/mol
• Exact Mass: 560.15
• IUPAC Name: 3-chloro-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-4-[(3R)-3-methoxy-3-(1-oxa-7-azaspiro[4.4]nonan-7-ylmethyl)pyrrolidin-1-yl]benzenesulfonamide
• SMILES: CO[C@@]1(CN2CCC3(CCCO3)C2)CCN(c2cc(F)c(S(=O)(=O)Nc3cccc(F)n3)c(F)c2Cl)C1
• InChI: InChI=1S/C24H28ClF3N4O4S/c1-35-24(14-31-9-7-23(13-31)6-3-11-36-23)8-10-32(15-24)17-12-16(26)22(21(28)20(17)25)37(33,34)30-19-5-2-4-18(27)29-19/h2,4-5,12H,3,6-11,13-15H2,1H3,(H,29,30)/t23?,24-/m1/s1
• InChIKey: KGMKNUUUMNZXTR-XMMISQBUSA-N
• XLogP: 3.80
• TPSA: 84.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.03
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-4-[(3R)-3-methoxy-3-(1-oxa-7-azaspiro[4.4]nonan-7-ylmethyl)pyrrolidin-1-yl]benzenesulfonamide?

The IUPAC name of 3-chloro-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-4-[(3R)-3-methoxy-3-(1-oxa-7-azaspiro[4.4]nonan-7-ylmethyl)pyrrolidin-1-yl]benzenesulfonamide (CID 177005401) is 3-chloro-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-4-[(3R)-3-methoxy-3-(1-oxa-7-azaspiro[4.4]nonan-7-ylmethyl)pyrrolidin-1-yl]benzenesulfonamide.

What is the SMILES notation for 3-chloro-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-4-[(3R)-3-methoxy-3-(1-oxa-7-azaspiro[4.4]nonan-7-ylmethyl)pyrrolidin-1-yl]benzenesulfonamide?

The canonical SMILES for 3-chloro-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-4-[(3R)-3-methoxy-3-(1-oxa-7-azaspiro[4.4]nonan-7-ylmethyl)pyrrolidin-1-yl]benzenesulfonamide is CO[C@@]1(CN2CCC3(CCCO3)C2)CCN(c2cc(F)c(S(=O)(=O)Nc3cccc(F)n3)c(F)c2Cl)C1.

What is the InChIKey of 3-chloro-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-4-[(3R)-3-methoxy-3-(1-oxa-7-azaspiro[4.4]nonan-7-ylmethyl)pyrrolidin-1-yl]benzenesulfonamide?

The InChIKey is KGMKNUUUMNZXTR-XMMISQBUSA-N. The full InChI is InChI=1S/C24H28ClF3N4O4S/c1-35-24(14-31-9-7-23(13-31)6-3-11-36-23)8-10-32(15-24)17-12-16(26)22(21(28)20(17)25)37(33,34)30-19-5-2-4-18(27)29-19/h2,4-5,12H,3,6-11,13-15H2,1H3,(H,29,30)/t23?,24-/m1/s1.

What are the key properties of 3-chloro-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-4-[(3R)-3-methoxy-3-(1-oxa-7-azaspiro[4.4]nonan-7-ylmethyl)pyrrolidin-1-yl]benzenesulfonamide?

3-chloro-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-4-[(3R)-3-methoxy-3-(1-oxa-7-azaspiro[4.4]nonan-7-ylmethyl)pyrrolidin-1-yl]benzenesulfonamide has a molecular weight of 561.03 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-4-[(3R)-3-methoxy-3-(1-oxa-7-azaspiro[4.4]nonan-7-ylmethyl)pyrrolidin-1-yl]benzenesulfonamide is sourced from PubChem (CID 177005401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).