2-methylpentan-2-yl N-[(5-chloro-6-fluoro-3-pyridinyl)sulfonyl]-N-(1,3-thiazol-4-yl)carbamate

C15H17ClFN3O4S2 — CID 146439250

IUPAC2-methylpentan-2-yl N-[(5-chloro-6-fluoro-3-pyridinyl)sulfonyl]-N-(1,3-thiazol-4-yl)carbamate
SMILESCCCC(C)(C)OC(=O)N(c1cscn1)S(=O)(=O)c1cnc(F)c(Cl)c1
InChIInChI=1S/C15H17ClFN3O4S2/c1-4-5-15(2,3)24-14(21)20(12-8-25-9-19-12)26(22,23)10-6-11(16)13(17)18-7-10/h6-9H,4-5H2,1-3H3
InChIKeyLYFDHOUBKCMYBJ-UHFFFAOYSA-N
MW421.90 g/mol
LogP4.24
Rot. Bonds6

About 2-methylpentan-2-yl N-[(5-chloro-6-fluoro-3-pyridinyl)sulfonyl]-N-(1,3-thiazol-4-yl)carbamate

2-methylpentan-2-yl N-[(5-chloro-6-fluoro-3-pyridinyl)sulfonyl]-N-(1,3-thiazol-4-yl)carbamate (PubChem CID 146439250) has the molecular formula C15H17ClFN3O4S2 and a molecular weight of 421.90 g/mol. Its IUPAC name is 2-methylpentan-2-yl N-[(5-chloro-6-fluoro-3-pyridinyl)sulfonyl]-N-(1,3-thiazol-4-yl)carbamate.

Molecular Properties

Compound Name2-methylpentan-2-yl N-[(5-chloro-6-fluoro-3-pyridinyl)sulfonyl]-N-(1,3-thiazol-4-yl)carbamate
PubChem CID146439250
Molecular FormulaC15H17ClFN3O4S2
Molecular Weight421.90 g/mol
Exact Mass421.03
IUPAC Name2-methylpentan-2-yl N-[(5-chloro-6-fluoro-3-pyridinyl)sulfonyl]-N-(1,3-thiazol-4-yl)carbamate
SMILESCCCC(C)(C)OC(=O)N(c1cscn1)S(=O)(=O)c1cnc(F)c(Cl)c1
InChIInChI=1S/C15H17ClFN3O4S2/c1-4-5-15(2,3)24-14(21)20(12-8-25-9-19-12)26(22,23)10-6-11(16)13(17)18-7-10/h6-9H,4-5H2,1-3H3
InChIKeyLYFDHOUBKCMYBJ-UHFFFAOYSA-N
XLogP4.24
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.90
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(4-carbamoyloxy-2,6-difluorophenyl)sulfonyl-N-(1,3-thiazol-4-yl)carbamate
CID 174982387
tert-butyl N-[5-chloro-4-[(2-chloro-6-methylphenyl)methylamino]-2-fluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate
CID 134598706
tert-butyl (3S)-3-[methyl-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl-(1,3-thiazol-4-yl)sulfamoyl]-2-pyridinyl]amino]pyrrolidine-1-carboxylate
CID 146435377
tert-butyl 3-[methyl-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl-(1,3-thiazol-4-yl)sulfamoyl]-2-pyridinyl]amino]pyrrolidine-1-carboxylate
CID 175553378
tert-butyl N-[5-chloro-4-[[(1S)-1-(3-chloro-2-fluorophenyl)ethyl]amino]-2-fluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate
CID 134598618
2-[3-[5-chloro-2-[2-chloro-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl-(1,3-thiazol-4-yl)sulfamoyl]phenoxy]phenyl]propylamino]acetic acid
CID 90456489
tert-butyl N-[4-[[2-chloro-6-(morpholin-4-ylmethyl)phenyl]methylamino]-2,6-difluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate
CID 134602328
tert-butyl N-[2,6-difluoro-4-[[2-fluoro-6-(hydroxymethyl)phenyl]methylcarbamoyloxy]phenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate
CID 134586127
2-[2-[2-chloro-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl-(1,3-thiazol-4-yl)sulfamoyl]anilino]-5-fluoroanilino]ethyl-methylcarbamic acid
CID 135325345
2-[5-chloro-2-[2-chloro-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl-(1,3-thiazol-4-yl)sulfamoyl]anilino]-N-methylanilino]ethyl-methylcarbamic acid
CID 135325393
3-chloro-2-fluoro-5-methylsulfonylpyridine
CID 177006540
tert-butyl N-[4-[[(R)-amino-(2-chloro-6-fluorophenyl)methyl]amino]-3-chloro-2-fluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate
CID 134601935

Frequently Asked Questions

What is the IUPAC name of 2-methylpentan-2-yl N-[(5-chloro-6-fluoro-3-pyridinyl)sulfonyl]-N-(1,3-thiazol-4-yl)carbamate?
The IUPAC name of 2-methylpentan-2-yl N-[(5-chloro-6-fluoro-3-pyridinyl)sulfonyl]-N-(1,3-thiazol-4-yl)carbamate (CID 146439250) is 2-methylpentan-2-yl N-[(5-chloro-6-fluoro-3-pyridinyl)sulfonyl]-N-(1,3-thiazol-4-yl)carbamate.
What is the SMILES notation for 2-methylpentan-2-yl N-[(5-chloro-6-fluoro-3-pyridinyl)sulfonyl]-N-(1,3-thiazol-4-yl)carbamate?
The canonical SMILES for 2-methylpentan-2-yl N-[(5-chloro-6-fluoro-3-pyridinyl)sulfonyl]-N-(1,3-thiazol-4-yl)carbamate is CCCC(C)(C)OC(=O)N(c1cscn1)S(=O)(=O)c1cnc(F)c(Cl)c1.
What is the InChIKey of 2-methylpentan-2-yl N-[(5-chloro-6-fluoro-3-pyridinyl)sulfonyl]-N-(1,3-thiazol-4-yl)carbamate?
The InChIKey is LYFDHOUBKCMYBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClFN3O4S2/c1-4-5-15(2,3)24-14(21)20(12-8-25-9-19-12)26(22,23)10-6-11(16)13(17)18-7-10/h6-9H,4-5H2,1-3H3.
What are the key properties of 2-methylpentan-2-yl N-[(5-chloro-6-fluoro-3-pyridinyl)sulfonyl]-N-(1,3-thiazol-4-yl)carbamate?
2-methylpentan-2-yl N-[(5-chloro-6-fluoro-3-pyridinyl)sulfonyl]-N-(1,3-thiazol-4-yl)carbamate has a molecular weight of 421.90 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpentan-2-yl N-[(5-chloro-6-fluoro-3-pyridinyl)sulfonyl]-N-(1,3-thiazol-4-yl)carbamate is sourced from PubChem (CID 146439250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).