4-[6-[4-[(1R,2R)-2-fluoro-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]-2-oxo-1,3-benzothiazol-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide

C21H21FN2O6S2 — CID 135316268

IUPAC4-[6-[4-[(1R,2R)-2-fluoro-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]-2-oxo-1,3-benzothiazol-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
SMILESCC(CCn1c(=O)sc2cc(C#CC#C[C@H]3C[C@]3(F)CO)ccc21)(C(=O)NO)S(C)(=O)=O
InChIInChI=1S/C21H21FN2O6S2/c1-20(18(26)23-28,32(2,29)30)9-10-24-16-8-7-14(11-17(16)31-19(24)27)5-3-4-6-15-12-21(15,22)13-25/h7-8,11,15,25,28H,9-10,12-13H2,1-2H3,(H,23,26)/t15-,20?,21-/m0/s1
InChIKeyQQQUCXDFRQCUNP-FRIMRSDBSA-N
MW480.54 g/mol
LogP0.84
Rot. Bonds6

About 4-[6-[4-[(1R,2R)-2-fluoro-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]-2-oxo-1,3-benzothiazol-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide

4-[6-[4-[(1R,2R)-2-fluoro-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]-2-oxo-1,3-benzothiazol-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide (PubChem CID 135316268) has the molecular formula C21H21FN2O6S2 and a molecular weight of 480.54 g/mol. Its IUPAC name is 4-[6-[4-[(1R,2R)-2-fluoro-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]-2-oxo-1,3-benzothiazol-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide.

Molecular Properties

Compound Name4-[6-[4-[(1R,2R)-2-fluoro-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]-2-oxo-1,3-benzothiazol-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
PubChem CID135316268
Molecular FormulaC21H21FN2O6S2
Molecular Weight480.54 g/mol
Exact Mass480.08
IUPAC Name4-[6-[4-[(1R,2R)-2-fluoro-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]-2-oxo-1,3-benzothiazol-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
SMILESCC(CCn1c(=O)sc2cc(C#CC#C[C@H]3C[C@]3(F)CO)ccc21)(C(=O)NO)S(C)(=O)=O
InChIInChI=1S/C21H21FN2O6S2/c1-20(18(26)23-28,32(2,29)30)9-10-24-16-8-7-14(11-17(16)31-19(24)27)5-3-4-6-15-12-21(15,22)13-25/h7-8,11,15,25,28H,9-10,12-13H2,1-2H3,(H,23,26)/t15-,20?,21-/m0/s1
InChIKeyQQQUCXDFRQCUNP-FRIMRSDBSA-N
XLogP0.84
TPSA125.70 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.54
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-hydroxy-4-[5-[4-(3-hydroxythietan-3-yl)buta-1,3-diynyl]indol-1-yl]-2-methyl-2-methylsulfonylbutanamide
CID 126506228
N-hydroxy-4-[4-[4-[(1R,2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonylbutanamide
CID 118659516
(2R)-N-hydroxy-4-[5-[4-(3-hydroxyoxetan-3-yl)buta-1,3-diynyl]indol-1-yl]-2-methyl-2-methylsulfonylbutanamide
CID 118174831
(2R)-N-hydroxy-2-methyl-4-[4-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2-oxo-1-pyridinyl]-2-methylsulfonylbutanamide
CID 90116412
(2R)-N-hydroxy-4-[6-(5-hydroxy-5-methylhexa-1,3-diynyl)-3-oxo-1H-isoindol-2-yl]-2-methyl-2-methylsulfonylbutanamide
CID 155537349
(2R)-N-hydroxy-4-[5-[2-[4-(hydroxymethyl)phenyl]ethynyl]indol-1-yl]-2-methyl-2-methylsulfonylbutanamide
CID 118174909
N-hydroxy-2-methyl-2-methylsulfonyl-4-[2-oxo-4-(2-phenylethynyl)-1-pyridinyl]butanamide
CID 76511437
(2R)-N-hydroxy-4-[5-[2-[4-(hydroxymethyl)phenyl]ethynyl]indazol-1-yl]-2-methyl-2-methylsulfonylbutanamide;(2R)-N-hydroxy-4-[5-[4-(3-hydroxyoxetan-3-yl)buta-1,3-diynyl]indazol-1-yl]-2-methyl-2-methylsulfonylbutanamide
CID 118174875
(2R)-4-[2-[4-[1-(2-fluoroethyl)azetidin-3-yl]buta-1,3-diynyl]-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 137440894
(2R)-N-hydroxy-2-methyl-4-[6-[4-(1-methylpiperidin-4-yl)buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methylsulfonylbutanamide
CID 135315374
3-[3-[4-[2-(2,2-difluorocyclopropyl)ethynyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide
CID 123633355
N-hydroxy-4-[5-[2-[4-[(1S)-1-hydroxyethyl]phenyl]ethynyl]indol-1-yl]-2-methyl-2-methylsulfonylbutanamide
CID 126505131

Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-[(1R,2R)-2-fluoro-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]-2-oxo-1,3-benzothiazol-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?
The IUPAC name of 4-[6-[4-[(1R,2R)-2-fluoro-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]-2-oxo-1,3-benzothiazol-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide (CID 135316268) is 4-[6-[4-[(1R,2R)-2-fluoro-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]-2-oxo-1,3-benzothiazol-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide.
What is the SMILES notation for 4-[6-[4-[(1R,2R)-2-fluoro-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]-2-oxo-1,3-benzothiazol-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?
The canonical SMILES for 4-[6-[4-[(1R,2R)-2-fluoro-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]-2-oxo-1,3-benzothiazol-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide is CC(CCn1c(=O)sc2cc(C#CC#C[C@H]3C[C@]3(F)CO)ccc21)(C(=O)NO)S(C)(=O)=O.
What is the InChIKey of 4-[6-[4-[(1R,2R)-2-fluoro-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]-2-oxo-1,3-benzothiazol-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?
The InChIKey is QQQUCXDFRQCUNP-FRIMRSDBSA-N. The full InChI is InChI=1S/C21H21FN2O6S2/c1-20(18(26)23-28,32(2,29)30)9-10-24-16-8-7-14(11-17(16)31-19(24)27)5-3-4-6-15-12-21(15,22)13-25/h7-8,11,15,25,28H,9-10,12-13H2,1-2H3,(H,23,26)/t15-,20?,21-/m0/s1.
What are the key properties of 4-[6-[4-[(1R,2R)-2-fluoro-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]-2-oxo-1,3-benzothiazol-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?
4-[6-[4-[(1R,2R)-2-fluoro-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]-2-oxo-1,3-benzothiazol-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide has a molecular weight of 480.54 g/mol, XLogP of 0.84, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[4-[(1R,2R)-2-fluoro-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]-2-oxo-1,3-benzothiazol-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide is sourced from PubChem (CID 135316268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).