2-[4-[[(2S)-4-fluoro-1-(hydroxyamino)-1-oxopent-4-en-2-yl]-(pyridin-3-ylmethyl)sulfamoyl]phenoxy]ethyl 4-methylbenzenesulfonate

C26H28FN3O8S2 — CID 71465374

IUPAC2-[4-[[(2S)-4-fluoro-1-(hydroxyamino)-1-oxopent-4-en-2-yl]-(pyridin-3-ylmethyl)sulfamoyl]phenoxy]ethyl 4-methylbenzenesulfonate
SMILESC=C(F)C[C@@H](C(=O)NO)N(Cc1cccnc1)S(=O)(=O)c1ccc(OCCOS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C26H28FN3O8S2/c1-19-5-9-24(10-6-19)40(35,36)38-15-14-37-22-7-11-23(12-8-22)39(33,34)30(18-21-4-3-13-28-17-21)25(16-20(2)27)26(31)29-32/h3-13,17,25,32H,2,14-16,18H2,1H3,(H,29,31)/t25-/m0/s1
InChIKeyXVGCXKCWMULZJN-VWLOTQADSA-N
MW593.66 g/mol
LogP3.11
Rot. Bonds14

About 2-[4-[[(2S)-4-fluoro-1-(hydroxyamino)-1-oxopent-4-en-2-yl]-(pyridin-3-ylmethyl)sulfamoyl]phenoxy]ethyl 4-methylbenzenesulfonate

2-[4-[[(2S)-4-fluoro-1-(hydroxyamino)-1-oxopent-4-en-2-yl]-(pyridin-3-ylmethyl)sulfamoyl]phenoxy]ethyl 4-methylbenzenesulfonate (PubChem CID 71465374) has the molecular formula C26H28FN3O8S2 and a molecular weight of 593.66 g/mol. Its IUPAC name is 2-[4-[[(2S)-4-fluoro-1-(hydroxyamino)-1-oxopent-4-en-2-yl]-(pyridin-3-ylmethyl)sulfamoyl]phenoxy]ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[4-[[(2S)-4-fluoro-1-(hydroxyamino)-1-oxopent-4-en-2-yl]-(pyridin-3-ylmethyl)sulfamoyl]phenoxy]ethyl 4-methylbenzenesulfonate
PubChem CID71465374
Molecular FormulaC26H28FN3O8S2
Molecular Weight593.66 g/mol
Exact Mass593.13
IUPAC Name2-[4-[[(2S)-4-fluoro-1-(hydroxyamino)-1-oxopent-4-en-2-yl]-(pyridin-3-ylmethyl)sulfamoyl]phenoxy]ethyl 4-methylbenzenesulfonate
SMILESC=C(F)C[C@@H](C(=O)NO)N(Cc1cccnc1)S(=O)(=O)c1ccc(OCCOS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C26H28FN3O8S2/c1-19-5-9-24(10-6-19)40(35,36)38-15-14-37-22-7-11-23(12-8-22)39(33,34)30(18-21-4-3-13-28-17-21)25(16-20(2)27)26(31)29-32/h3-13,17,25,32H,2,14-16,18H2,1H3,(H,29,31)/t25-/m0/s1
InChIKeyXVGCXKCWMULZJN-VWLOTQADSA-N
XLogP3.11
TPSA152.20 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.66
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(2R)-4-fluoro-N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]pent-4-enamide
CID 71465371
(2R)-4-fluoro-N-methyl-2-[(4-methylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]pent-4-enamide
CID 89136697
(2R)-2-[(4-ethoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-N-hydroxy-3-methylbutanamide;hydrochloride
CID 22856296
(2S)-N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]pentanamide
CID 177375287
(2R)-N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-phenylpropanamide
CID 170380842
(2R)-N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-4,4-dimethylpentanamide
CID 10526209
(2R)-N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]propanamide
CID 89137426
N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbutanamide;hydrochloride
CID 22907040
2-pyridin-3-yloxyethyl 4-methylbenzenesulfonate
CID 144959689
(2S)-2-[benzyl-(4-propoxyphenyl)sulfonylamino]-4-fluoropent-4-enoic acid
CID 89136703
(2S)-N-hydroxy-2-[(4-hydroxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-4-methylpentanamide
CID 170380866
(2S)-4-(1,3-dioxoisoindol-2-yl)-N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]butanamide
CID 20610884

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(2S)-4-fluoro-1-(hydroxyamino)-1-oxopent-4-en-2-yl]-(pyridin-3-ylmethyl)sulfamoyl]phenoxy]ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[4-[[(2S)-4-fluoro-1-(hydroxyamino)-1-oxopent-4-en-2-yl]-(pyridin-3-ylmethyl)sulfamoyl]phenoxy]ethyl 4-methylbenzenesulfonate (CID 71465374) is 2-[4-[[(2S)-4-fluoro-1-(hydroxyamino)-1-oxopent-4-en-2-yl]-(pyridin-3-ylmethyl)sulfamoyl]phenoxy]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[4-[[(2S)-4-fluoro-1-(hydroxyamino)-1-oxopent-4-en-2-yl]-(pyridin-3-ylmethyl)sulfamoyl]phenoxy]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[4-[[(2S)-4-fluoro-1-(hydroxyamino)-1-oxopent-4-en-2-yl]-(pyridin-3-ylmethyl)sulfamoyl]phenoxy]ethyl 4-methylbenzenesulfonate is C=C(F)C[C@@H](C(=O)NO)N(Cc1cccnc1)S(=O)(=O)c1ccc(OCCOS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 2-[4-[[(2S)-4-fluoro-1-(hydroxyamino)-1-oxopent-4-en-2-yl]-(pyridin-3-ylmethyl)sulfamoyl]phenoxy]ethyl 4-methylbenzenesulfonate?
The InChIKey is XVGCXKCWMULZJN-VWLOTQADSA-N. The full InChI is InChI=1S/C26H28FN3O8S2/c1-19-5-9-24(10-6-19)40(35,36)38-15-14-37-22-7-11-23(12-8-22)39(33,34)30(18-21-4-3-13-28-17-21)25(16-20(2)27)26(31)29-32/h3-13,17,25,32H,2,14-16,18H2,1H3,(H,29,31)/t25-/m0/s1.
What are the key properties of 2-[4-[[(2S)-4-fluoro-1-(hydroxyamino)-1-oxopent-4-en-2-yl]-(pyridin-3-ylmethyl)sulfamoyl]phenoxy]ethyl 4-methylbenzenesulfonate?
2-[4-[[(2S)-4-fluoro-1-(hydroxyamino)-1-oxopent-4-en-2-yl]-(pyridin-3-ylmethyl)sulfamoyl]phenoxy]ethyl 4-methylbenzenesulfonate has a molecular weight of 593.66 g/mol, XLogP of 3.11, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(2S)-4-fluoro-1-(hydroxyamino)-1-oxopent-4-en-2-yl]-(pyridin-3-ylmethyl)sulfamoyl]phenoxy]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 71465374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).