methyl 5-[[3-fluoro-4-(propan-2-ylsulfonylamino)phenyl]sulfonylamino]pyridine-3-carboxylate

C16H18FN3O6S2 — CID 75392072

IUPACmethyl 5-[[3-fluoro-4-(propan-2-ylsulfonylamino)phenyl]sulfonylamino]pyridine-3-carboxylate
SMILESCOC(=O)c1cncc(NS(=O)(=O)c2ccc(NS(=O)(=O)C(C)C)c(F)c2)c1
InChIInChI=1S/C16H18FN3O6S2/c1-10(2)27(22,23)20-15-5-4-13(7-14(15)17)28(24,25)19-12-6-11(8-18-9-12)16(21)26-3/h4-10,19-20H,1-3H3
InChIKeyQCCJVQBZCPWBGQ-UHFFFAOYSA-N
MW431.47 g/mol
LogP1.96
Rot. Bonds7

About methyl 5-[[3-fluoro-4-(propan-2-ylsulfonylamino)phenyl]sulfonylamino]pyridine-3-carboxylate

methyl 5-[[3-fluoro-4-(propan-2-ylsulfonylamino)phenyl]sulfonylamino]pyridine-3-carboxylate (PubChem CID 75392072) has the molecular formula C16H18FN3O6S2 and a molecular weight of 431.47 g/mol. Its IUPAC name is methyl 5-[[3-fluoro-4-(propan-2-ylsulfonylamino)phenyl]sulfonylamino]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[3-fluoro-4-(propan-2-ylsulfonylamino)phenyl]sulfonylamino]pyridine-3-carboxylate
PubChem CID75392072
Molecular FormulaC16H18FN3O6S2
Molecular Weight431.47 g/mol
Exact Mass431.06
IUPAC Namemethyl 5-[[3-fluoro-4-(propan-2-ylsulfonylamino)phenyl]sulfonylamino]pyridine-3-carboxylate
SMILESCOC(=O)c1cncc(NS(=O)(=O)c2ccc(NS(=O)(=O)C(C)C)c(F)c2)c1
InChIInChI=1S/C16H18FN3O6S2/c1-10(2)27(22,23)20-15-5-4-13(7-14(15)17)28(24,25)19-12-6-11(8-18-9-12)16(21)26-3/h4-10,19-20H,1-3H3
InChIKeyQCCJVQBZCPWBGQ-UHFFFAOYSA-N
XLogP1.96
TPSA131.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-N-[3-fluoro-4-(propan-2-ylsulfonylamino)phenyl]sulfonyl-2-methylbutanamide
CID 97246904
3-fluoro-N-[2-(methylamino)propyl]-4-(propan-2-ylsulfonylamino)benzenesulfonamide;hydrochloride
CID 120825450
dimethyl 5-[(4-fluorophenyl)sulfonylamino]benzene-1,3-dicarboxylate
CID 1050459
N-(3,4-difluorophenyl)-5-[(4-methoxyphenyl)sulfonylamino]pyridine-3-carboxamide
CID 20910450
dimethyl 5-[(3,4-dimethylphenyl)sulfonylamino]benzene-1,3-dicarboxylate
CID 22774942
5-[(4-methoxyphenyl)sulfonylamino]-N-phenylpyridine-3-carboxamide
CID 20910442
methyl 3-[(4-fluoro-3-methylphenyl)sulfonylamino]-4-methylbenzoate
CID 99816310
dimethyl pyridine-3,5-dicarboxylate;hydrochloride
CID 67354449
methyl 4-[(4-fluorophenyl)sulfonylamino]-3-methoxybenzoate
CID 18629030
4-fluoro-N-[2-fluoro-4-[(3-methoxyphenyl)sulfamoyl]phenyl]benzamide
CID 18893464
methyl 3-[(1-propan-2-ylpyrazol-4-yl)sulfamoyl]benzoate
CID 86812919
methyl 4-[[4-[(3-chloro-4-fluorophenyl)sulfonylamino]benzoyl]amino]benzoate
CID 43000828

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[3-fluoro-4-(propan-2-ylsulfonylamino)phenyl]sulfonylamino]pyridine-3-carboxylate?
The IUPAC name of methyl 5-[[3-fluoro-4-(propan-2-ylsulfonylamino)phenyl]sulfonylamino]pyridine-3-carboxylate (CID 75392072) is methyl 5-[[3-fluoro-4-(propan-2-ylsulfonylamino)phenyl]sulfonylamino]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-[[3-fluoro-4-(propan-2-ylsulfonylamino)phenyl]sulfonylamino]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-[[3-fluoro-4-(propan-2-ylsulfonylamino)phenyl]sulfonylamino]pyridine-3-carboxylate is COC(=O)c1cncc(NS(=O)(=O)c2ccc(NS(=O)(=O)C(C)C)c(F)c2)c1.
What is the InChIKey of methyl 5-[[3-fluoro-4-(propan-2-ylsulfonylamino)phenyl]sulfonylamino]pyridine-3-carboxylate?
The InChIKey is QCCJVQBZCPWBGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O6S2/c1-10(2)27(22,23)20-15-5-4-13(7-14(15)17)28(24,25)19-12-6-11(8-18-9-12)16(21)26-3/h4-10,19-20H,1-3H3.
What are the key properties of methyl 5-[[3-fluoro-4-(propan-2-ylsulfonylamino)phenyl]sulfonylamino]pyridine-3-carboxylate?
methyl 5-[[3-fluoro-4-(propan-2-ylsulfonylamino)phenyl]sulfonylamino]pyridine-3-carboxylate has a molecular weight of 431.47 g/mol, XLogP of 1.96, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[3-fluoro-4-(propan-2-ylsulfonylamino)phenyl]sulfonylamino]pyridine-3-carboxylate is sourced from PubChem (CID 75392072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).