3-[(1R)-1-[2-(3-aminoprop-1-ynyl)phenyl]ethyl]-5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-1,3-benzoxazole-6-sulfonamide

C23H18F2N4O4S — CID 74221616

IUPAC3-[(1R)-1-[2-(3-aminoprop-1-ynyl)phenyl]ethyl]-5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-1,3-benzoxazole-6-sulfonamide
SMILESC[C@H](c1ccccc1C#CCN)n1c(=O)oc2cc(S(=O)(=O)Nc3cccc(F)n3)c(F)cc21
InChIInChI=1S/C23H18F2N4O4S/c1-14(16-8-3-2-6-15(16)7-5-11-26)29-18-12-17(24)20(13-19(18)33-23(29)30)34(31,32)28-22-10-4-9-21(25)27-22/h2-4,6,8-10,12-14H,11,26H2,1H3,(H,27,28)/t14-/m1/s1
InChIKeyGDSRSORUUHNZNW-CQSZACIVSA-N
MW484.48 g/mol
LogP2.99
Rot. Bonds5

About 3-[(1R)-1-[2-(3-aminoprop-1-ynyl)phenyl]ethyl]-5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-1,3-benzoxazole-6-sulfonamide

3-[(1R)-1-[2-(3-aminoprop-1-ynyl)phenyl]ethyl]-5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-1,3-benzoxazole-6-sulfonamide (PubChem CID 74221616) has the molecular formula C23H18F2N4O4S and a molecular weight of 484.48 g/mol. Its IUPAC name is 3-[(1R)-1-[2-(3-aminoprop-1-ynyl)phenyl]ethyl]-5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-1,3-benzoxazole-6-sulfonamide.

Molecular Properties

Compound Name3-[(1R)-1-[2-(3-aminoprop-1-ynyl)phenyl]ethyl]-5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-1,3-benzoxazole-6-sulfonamide
PubChem CID74221616
Molecular FormulaC23H18F2N4O4S
Molecular Weight484.48 g/mol
Exact Mass484.10
IUPAC Name3-[(1R)-1-[2-(3-aminoprop-1-ynyl)phenyl]ethyl]-5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-1,3-benzoxazole-6-sulfonamide
SMILESC[C@H](c1ccccc1C#CCN)n1c(=O)oc2cc(S(=O)(=O)Nc3cccc(F)n3)c(F)cc21
InChIInChI=1S/C23H18F2N4O4S/c1-14(16-8-3-2-6-15(16)7-5-11-26)29-18-12-17(24)20(13-19(18)33-23(29)30)34(31,32)28-22-10-4-9-21(25)27-22/h2-4,6,8-10,12-14H,11,26H2,1H3,(H,27,28)/t14-/m1/s1
InChIKeyGDSRSORUUHNZNW-CQSZACIVSA-N
XLogP2.99
TPSA120.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.48
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-[2-(3-aminoprop-1-ynyl)phenyl]ethyl]-5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-1,3-benzoxazole-6-sulfonamide?
The IUPAC name of 3-[(1R)-1-[2-(3-aminoprop-1-ynyl)phenyl]ethyl]-5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-1,3-benzoxazole-6-sulfonamide (CID 74221616) is 3-[(1R)-1-[2-(3-aminoprop-1-ynyl)phenyl]ethyl]-5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-1,3-benzoxazole-6-sulfonamide.
What is the SMILES notation for 3-[(1R)-1-[2-(3-aminoprop-1-ynyl)phenyl]ethyl]-5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-1,3-benzoxazole-6-sulfonamide?
The canonical SMILES for 3-[(1R)-1-[2-(3-aminoprop-1-ynyl)phenyl]ethyl]-5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-1,3-benzoxazole-6-sulfonamide is C[C@H](c1ccccc1C#CCN)n1c(=O)oc2cc(S(=O)(=O)Nc3cccc(F)n3)c(F)cc21.
What is the InChIKey of 3-[(1R)-1-[2-(3-aminoprop-1-ynyl)phenyl]ethyl]-5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-1,3-benzoxazole-6-sulfonamide?
The InChIKey is GDSRSORUUHNZNW-CQSZACIVSA-N. The full InChI is InChI=1S/C23H18F2N4O4S/c1-14(16-8-3-2-6-15(16)7-5-11-26)29-18-12-17(24)20(13-19(18)33-23(29)30)34(31,32)28-22-10-4-9-21(25)27-22/h2-4,6,8-10,12-14H,11,26H2,1H3,(H,27,28)/t14-/m1/s1.
What are the key properties of 3-[(1R)-1-[2-(3-aminoprop-1-ynyl)phenyl]ethyl]-5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-1,3-benzoxazole-6-sulfonamide?
3-[(1R)-1-[2-(3-aminoprop-1-ynyl)phenyl]ethyl]-5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-1,3-benzoxazole-6-sulfonamide has a molecular weight of 484.48 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-[2-(3-aminoprop-1-ynyl)phenyl]ethyl]-5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-1,3-benzoxazole-6-sulfonamide is sourced from PubChem (CID 74221616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).