3-[(1R)-1-[2-(3-amino-4-hydroxybut-1-ynyl)phenyl]ethyl]-5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-1,3-benzoxazole-6-sulfonamide

C24H20F2N4O5S — CID 74221617

IUPAC3-[(1R)-1-[2-(3-amino-4-hydroxybut-1-ynyl)phenyl]ethyl]-5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-1,3-benzoxazole-6-sulfonamide
SMILESC[C@H](c1ccccc1C#CC(N)CO)n1c(=O)oc2cc(S(=O)(=O)Nc3cccc(F)n3)c(F)cc21
InChIInChI=1S/C24H20F2N4O5S/c1-14(17-6-3-2-5-15(17)9-10-16(27)13-31)30-19-11-18(25)21(12-20(19)35-24(30)32)36(33,34)29-23-8-4-7-22(26)28-23/h2-8,11-12,14,16,31H,13,27H2,1H3,(H,28,29)/t14-,16?/m1/s1
InChIKeyTXKOYOZWPVALNP-IURRXHLWSA-N
MW514.51 g/mol
LogP2.35
Rot. Bonds6

About 3-[(1R)-1-[2-(3-amino-4-hydroxybut-1-ynyl)phenyl]ethyl]-5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-1,3-benzoxazole-6-sulfonamide

3-[(1R)-1-[2-(3-amino-4-hydroxybut-1-ynyl)phenyl]ethyl]-5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-1,3-benzoxazole-6-sulfonamide (PubChem CID 74221617) has the molecular formula C24H20F2N4O5S and a molecular weight of 514.51 g/mol. Its IUPAC name is 3-[(1R)-1-[2-(3-amino-4-hydroxybut-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-amino-4-hydroxybut-1-ynyl)phenyl]ethyl]-5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-1,3-benzoxazole-6-sulfonamide
PubChem CID74221617
Molecular FormulaC24H20F2N4O5S
Molecular Weight514.51 g/mol
Exact Mass514.11
IUPAC Name3-[(1R)-1-[2-(3-amino-4-hydroxybut-1-ynyl)phenyl]ethyl]-5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-1,3-benzoxazole-6-sulfonamide
SMILESC[C@H](c1ccccc1C#CC(N)CO)n1c(=O)oc2cc(S(=O)(=O)Nc3cccc(F)n3)c(F)cc21
InChIInChI=1S/C24H20F2N4O5S/c1-14(17-6-3-2-5-15(17)9-10-16(27)13-31)30-19-11-18(25)21(12-20(19)35-24(30)32)36(33,34)29-23-8-4-7-22(26)28-23/h2-8,11-12,14,16,31H,13,27H2,1H3,(H,28,29)/t14-,16?/m1/s1
InChIKeyTXKOYOZWPVALNP-IURRXHLWSA-N
XLogP2.35
TPSA140.45 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.51
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-amino-4-hydroxybut-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-amino-4-hydroxybut-1-ynyl)phenyl]ethyl]-5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-1,3-benzoxazole-6-sulfonamide (CID 74221617) is 3-[(1R)-1-[2-(3-amino-4-hydroxybut-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-amino-4-hydroxybut-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-amino-4-hydroxybut-1-ynyl)phenyl]ethyl]-5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-1,3-benzoxazole-6-sulfonamide is C[C@H](c1ccccc1C#CC(N)CO)n1c(=O)oc2cc(S(=O)(=O)Nc3cccc(F)n3)c(F)cc21.
What is the InChIKey of 3-[(1R)-1-[2-(3-amino-4-hydroxybut-1-ynyl)phenyl]ethyl]-5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-1,3-benzoxazole-6-sulfonamide?
The InChIKey is TXKOYOZWPVALNP-IURRXHLWSA-N. The full InChI is InChI=1S/C24H20F2N4O5S/c1-14(17-6-3-2-5-15(17)9-10-16(27)13-31)30-19-11-18(25)21(12-20(19)35-24(30)32)36(33,34)29-23-8-4-7-22(26)28-23/h2-8,11-12,14,16,31H,13,27H2,1H3,(H,28,29)/t14-,16?/m1/s1.
What are the key properties of 3-[(1R)-1-[2-(3-amino-4-hydroxybut-1-ynyl)phenyl]ethyl]-5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-1,3-benzoxazole-6-sulfonamide?
3-[(1R)-1-[2-(3-amino-4-hydroxybut-1-ynyl)phenyl]ethyl]-5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-1,3-benzoxazole-6-sulfonamide has a molecular weight of 514.51 g/mol, XLogP of 2.35, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-[2-(3-amino-4-hydroxybut-1-ynyl)phenyl]ethyl]-5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-1,3-benzoxazole-6-sulfonamide is sourced from PubChem (CID 74221617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).