tert-butyl N-[2-chloro-5-fluoro-4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenyl]-N-hydroxycarbamate

C13H14ClFN4O5S2 — CID 170092063

IUPACtert-butyl N-[2-chloro-5-fluoro-4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenyl]-N-hydroxycarbamate
SMILESCC(C)(C)OC(=O)N(O)c1cc(F)c(S(=O)(=O)Nc2ncns2)cc1Cl
InChIInChI=1S/C13H14ClFN4O5S2/c1-13(2,3)24-12(20)19(21)9-5-8(15)10(4-7(9)14)26(22,23)18-11-16-6-17-25-11/h4-6,21H,1-3H3,(H,16,17,18)
InChIKeyAWIAKYACYDVZAU-UHFFFAOYSA-N
MW424.86 g/mol
LogP3.26
Rot. Bonds4

About tert-butyl N-[2-chloro-5-fluoro-4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenyl]-N-hydroxycarbamate

tert-butyl N-[2-chloro-5-fluoro-4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenyl]-N-hydroxycarbamate (PubChem CID 170092063) has the molecular formula C13H14ClFN4O5S2 and a molecular weight of 424.86 g/mol. Its IUPAC name is tert-butyl N-[2-chloro-5-fluoro-4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenyl]-N-hydroxycarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-chloro-5-fluoro-4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenyl]-N-hydroxycarbamate
PubChem CID170092063
Molecular FormulaC13H14ClFN4O5S2
Molecular Weight424.86 g/mol
Exact Mass424.01
IUPAC Nametert-butyl N-[2-chloro-5-fluoro-4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenyl]-N-hydroxycarbamate
SMILESCC(C)(C)OC(=O)N(O)c1cc(F)c(S(=O)(=O)Nc2ncns2)cc1Cl
InChIInChI=1S/C13H14ClFN4O5S2/c1-13(2,3)24-12(20)19(21)9-5-8(15)10(4-7(9)14)26(22,23)18-11-16-6-17-25-11/h4-6,21H,1-3H3,(H,16,17,18)
InChIKeyAWIAKYACYDVZAU-UHFFFAOYSA-N
XLogP3.26
TPSA121.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.86
LogP ≤ 53.26
H-Bond Donors ≤ 52
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'}

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Related Compounds

5-chloro-2-fluoro-4-[4-(hydroxyamino)butylamino]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 129258417
4-(8-aminooctylamino)-5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 158367208
5-chloro-2-fluoro-4-[4-[2-(propylamino)ethylamino]butylamino]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 129258459
2-[[(5R)-5-amino-4-[[2-chloro-5-fluoro-4-(1,2,4-thiadiazol-5-ylsulfamoyl)anilino]methyl]-2,2-dimethylhexyl]amino]acetic acid
CID 146629863
2-[3-[2-[2-chloro-5-fluoro-4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenoxy]phenyl]propylamino]acetamide
CID 123250626
5-chloro-2-fluoro-4-[[(2S)-2-(methylamino)-3-phenylpropyl]amino]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 130454787
5-chloro-4-[(5,6-dichloro-3,3-dimethyl-2H-indol-1-yl)methyl]-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 145181859
4-[2-(2-amino-4-pyridinyl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71716313
2,3,4-trifluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 141365411
3-amino-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 129251701
4-[2-(6-amino-2-pyridinyl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71716293
5-chloro-2-fluoro-4-[(5-fluoro-3-methylindol-1-yl)methyl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 145181966

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-chloro-5-fluoro-4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenyl]-N-hydroxycarbamate?
The IUPAC name of tert-butyl N-[2-chloro-5-fluoro-4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenyl]-N-hydroxycarbamate (CID 170092063) is tert-butyl N-[2-chloro-5-fluoro-4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenyl]-N-hydroxycarbamate.
What is the SMILES notation for tert-butyl N-[2-chloro-5-fluoro-4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenyl]-N-hydroxycarbamate?
The canonical SMILES for tert-butyl N-[2-chloro-5-fluoro-4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenyl]-N-hydroxycarbamate is CC(C)(C)OC(=O)N(O)c1cc(F)c(S(=O)(=O)Nc2ncns2)cc1Cl.
What is the InChIKey of tert-butyl N-[2-chloro-5-fluoro-4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenyl]-N-hydroxycarbamate?
The InChIKey is AWIAKYACYDVZAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFN4O5S2/c1-13(2,3)24-12(20)19(21)9-5-8(15)10(4-7(9)14)26(22,23)18-11-16-6-17-25-11/h4-6,21H,1-3H3,(H,16,17,18).
What are the key properties of tert-butyl N-[2-chloro-5-fluoro-4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenyl]-N-hydroxycarbamate?
tert-butyl N-[2-chloro-5-fluoro-4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenyl]-N-hydroxycarbamate has a molecular weight of 424.86 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-chloro-5-fluoro-4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenyl]-N-hydroxycarbamate is sourced from PubChem (CID 170092063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).